{
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     "hide-in-docs"
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   "source": [
    "# Check whether easydiffraction is installed; install it if needed.\n",
    "# Required for remote environments such as Google Colab.\n",
    "import importlib.util\n",
    "\n",
    "if importlib.util.find_spec('easydiffraction') is None:\n",
    "    %pip install easydiffraction==0.13.1"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1",
   "metadata": {},
   "source": [
    "# Structure Refinement: Taurine, SENJU\n",
    "\n",
    "Crystal structure refinement of Taurine using time-of-flight single\n",
    "crystal neutron diffraction data from SENJU at J-PARC."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "2",
   "metadata": {},
   "source": [
    "## Import Library"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "3",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:09.739043Z",
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     "shell.execute_reply": "2026-04-14T14:56:12.306256Z"
    }
   },
   "outputs": [],
   "source": [
    "import easydiffraction as ed"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4",
   "metadata": {},
   "source": [
    "## Step 1: Define Project"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "5",
   "metadata": {
    "execution": {
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   "outputs": [
    {
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    "# Create minimal project without name and description\n",
    "project = ed.Project()"
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   "cell_type": "markdown",
   "id": "6",
   "metadata": {},
   "source": [
    "## Step 2: Define Structure"
   ]
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  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "7",
   "metadata": {
    "execution": {
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   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mGetting data\u001b[0m\u001b[1;34m...\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Data #\u001b[1;36m21\u001b[0m: Taurine \u001b[1m(\u001b[0mcrystal structure\u001b[1m)\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ Data #\u001b[1;36m21\u001b[0m downloaded to \u001b[32m'data/ed-21.cif'\u001b[0m\n"
     ]
    }
   ],
   "source": [
    "# Download CIF file from repository\n",
    "structure_path = ed.download_data(id=21, destination='data')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "8",
   "metadata": {
    "execution": {
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     "shell.execute_reply": "2026-04-14T14:56:13.082579Z"
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   },
   "outputs": [],
   "source": [
    "project.structures.add_from_cif_path(structure_path)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "9",
   "metadata": {
    "execution": {
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    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mDefined structures 🧩\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m[\u001b[0m\u001b[32m'taurine'\u001b[0m\u001b[1m]\u001b[0m\n"
     ]
    }
   ],
   "source": [
    "project.structures.show_names()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "10",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.092234Z",
     "iopub.status.busy": "2026-04-14T14:56:13.091976Z",
     "iopub.status.idle": "2026-04-14T14:56:13.095243Z",
     "shell.execute_reply": "2026-04-14T14:56:13.094323Z"
    }
   },
   "outputs": [],
   "source": [
    "structure = project.structures['taurine']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "11",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.096924Z",
     "iopub.status.busy": "2026-04-14T14:56:13.096686Z",
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     "shell.execute_reply": "2026-04-14T14:56:13.370950Z"
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   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mStructure 🧩 \u001b[0m\u001b[32m'taurine'\u001b[0m\u001b[1;34m as cif\u001b[0m\n"
     ]
    },
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       "    <tr>\n",
       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_f766a_level0_col0\" class=\"col_heading level0 col0\" >CIF</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_f766a_row0_col0\" class=\"data row0 col0\" >data_taurine</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
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       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_f766a_row2_col0\" class=\"data row2 col0\" >_cell.length_a 5.27290000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_f766a_row3_col0\" class=\"data row3 col0\" >_cell.length_b 11.65650000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_f766a_row4_col0\" class=\"data row4 col0\" >_cell.length_c 7.83830000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_f766a_row5_col0\" class=\"data row5 col0\" >_cell.angle_alpha 90.00000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_f766a_row6_col0\" class=\"data row6 col0\" >_cell.angle_beta 94.01100000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_f766a_row7_col0\" class=\"data row7 col0\" >_cell.angle_gamma 90.00000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row8\" class=\"row_heading level0 row8\" >9</th>\n",
       "      <td id=\"T_f766a_row8_col0\" class=\"data row8 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row9\" class=\"row_heading level0 row9\" >10</th>\n",
       "      <td id=\"T_f766a_row9_col0\" class=\"data row9 col0\" >_space_group.name_H-M_alt \"P 21/c\"</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_f766a_row10_col0\" class=\"data row10 col0\" >_space_group.IT_coordinate_system_code b1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_f766a_row11_col0\" class=\"data row11 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_f766a_row12_col0\" class=\"data row12 col0\" >loop_</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
       "      <td id=\"T_f766a_row13_col0\" class=\"data row13 col0\" >_atom_site.label</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_f766a_row14_col0\" class=\"data row14 col0\" >_atom_site.type_symbol</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_f766a_row15_col0\" class=\"data row15 col0\" >_atom_site.fract_x</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_f766a_row16_col0\" class=\"data row16 col0\" >_atom_site.fract_y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_f766a_row17_col0\" class=\"data row17 col0\" >_atom_site.fract_z</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_f766a_row18_col0\" class=\"data row18 col0\" >_atom_site.Wyckoff_letter</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_f766a_row19_col0\" class=\"data row19 col0\" >_atom_site.occupancy</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_f766a_row20_col0\" class=\"data row20 col0\" >_atom_site.B_iso_or_equiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_f766a_row21_col0\" class=\"data row21 col0\" >_atom_site.adp_type</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_f766a_row22_col0\" class=\"data row22 col0\" >S1 S 0.20000000(100000) 0.35000000(100000) 0.35000000(100000) e 1.00000000 1.57910000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_f766a_row23_col0\" class=\"data row23 col0\" >O1 O 0.31300000(100000) 0.24000000(100000) 0.35100000(100000) e 1.00000000 2.76350000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_f766a_row24_col0\" class=\"data row24 col0\" >O2 O 0.93800000(100000) 0.33700000(100000) 0.29400000(100000) e 1.00000000 3.63200000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_f766a_row25_col0\" class=\"data row25 col0\" >O3 O 0.22200000(100000) 0.41200000(100000) 0.50700000(100000) e 1.00000000 1.89500000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_f766a_row26_col0\" class=\"data row26 col0\" >N1 N 0.26400000(100000) 0.62800000(100000) 0.33100000(100000) e 1.00000000 2.13180000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_f766a_row27_col0\" class=\"data row27 col0\" >H1 H 0.13300000(100000) 0.58800000(100000) 0.42100000(100000) e 1.00000000 3.39510000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_f766a_row28_col0\" class=\"data row28 col0\" >H2 H 0.19100000(100000) 0.71500000(100000) 0.31200000(100000) e 1.00000000 4.57950000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_f766a_row29_col0\" class=\"data row29 col0\" >H3 H 0.44000000(100000) 0.62400000(100000) 0.34900000(100000) e 1.00000000 4.65850000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_f766a_row30_col0\" class=\"data row30 col0\" >C1 C 0.34400000(100000) 0.44000000(100000) 0.20200000(100000) e 1.00000000 1.73710000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_f766a_row31_col0\" class=\"data row31 col0\" >H11 H 0.55200000(100000) 0.43300000(100000) 0.24300000(100000) e 1.00000000 3.39510000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_f766a_row32_col0\" class=\"data row32 col0\" >H12 H 0.32000000(100000) 0.38800000(100000) 0.08100000(100000) e 1.00000000 3.31620000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_f766a_row33_col0\" class=\"data row33 col0\" >C2 C 0.20000000(100000) 0.55700000(100000) 0.18200000(100000) e 1.00000000 1.73710000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_f766a_row34_col0\" class=\"data row34 col0\" >H21 H 0.27600000(100000) 0.60000000(100000) 0.07700000(100000) e 1.00000000 2.13180000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_f766a_row35_col0\" class=\"data row35 col0\" >H22 H 0.99900000(100000) 0.54900000(100000) 0.16100000(100000) e 1.00000000 4.97430000(10000) Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f766a_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_f766a_row36_col0\" class=\"data row36 col0\" ></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b734d74d0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "structure.show_as_cif()"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "12",
   "metadata": {},
   "source": [
    "## Step 3: Define Experiment"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "13",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.373777Z",
     "iopub.status.busy": "2026-04-14T14:56:13.373566Z",
     "iopub.status.idle": "2026-04-14T14:56:13.549022Z",
     "shell.execute_reply": "2026-04-14T14:56:13.548164Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mGetting data\u001b[0m\u001b[1;34m...\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Data #\u001b[1;36m22\u001b[0m: Taurine, SENJU \u001b[1m(\u001b[0mJ-PARC\u001b[1m)\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ Data #\u001b[1;36m22\u001b[0m downloaded to \u001b[32m'data/ed-22.xye'\u001b[0m\n"
     ]
    }
   ],
   "source": [
    "# Download data file from repository\n",
    "data_path = ed.download_data(id=22, destination='data')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "14",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.550816Z",
     "iopub.status.busy": "2026-04-14T14:56:13.550626Z",
     "iopub.status.idle": "2026-04-14T14:56:13.581600Z",
     "shell.execute_reply": "2026-04-14T14:56:13.580776Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mData loaded successfully\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Experiment 🔬 \u001b[32m'senju'\u001b[0m. Number of data points: \u001b[1;36m286\u001b[0m.\n"
     ]
    }
   ],
   "source": [
    "project.experiments.add_from_data_path(\n",
    "    name='senju',\n",
    "    data_path=data_path,\n",
    "    sample_form='single crystal',\n",
    "    beam_mode='time-of-flight',\n",
    "    radiation_probe='neutron',\n",
    ")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "15",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.583466Z",
     "iopub.status.busy": "2026-04-14T14:56:13.583225Z",
     "iopub.status.idle": "2026-04-14T14:56:13.586124Z",
     "shell.execute_reply": "2026-04-14T14:56:13.585401Z"
    }
   },
   "outputs": [],
   "source": [
    "experiment = project.experiments['senju']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "16",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.587877Z",
     "iopub.status.busy": "2026-04-14T14:56:13.587698Z",
     "iopub.status.idle": "2026-04-14T14:56:13.591002Z",
     "shell.execute_reply": "2026-04-14T14:56:13.590188Z"
    }
   },
   "outputs": [],
   "source": [
    "experiment.linked_crystal.id = 'taurine'\n",
    "experiment.linked_crystal.scale = 1.0"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "17",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.592862Z",
     "iopub.status.busy": "2026-04-14T14:56:13.592687Z",
     "iopub.status.idle": "2026-04-14T14:56:13.595946Z",
     "shell.execute_reply": "2026-04-14T14:56:13.595051Z"
    }
   },
   "outputs": [],
   "source": [
    "experiment.extinction.mosaicity = 1000.0\n",
    "experiment.extinction.radius = 100.0"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "18",
   "metadata": {},
   "source": [
    "## Step 4: Perform Analysis I (ADP iso)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "19",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:13.597614Z",
     "iopub.status.busy": "2026-04-14T14:56:13.597426Z",
     "iopub.status.idle": "2026-04-14T14:56:14.079339Z",
     "shell.execute_reply": "2026-04-14T14:56:14.078375Z"
    }
   },
   "outputs": [
    {
     "data": {
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    "experiment.linked_crystal.scale.free = True\n",
    "experiment.extinction.radius.free = True"
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       "      <td id=\"T_79fcd_row3_col1\" class=\"data row3 col1\" >Bumps library with Levenberg-Marquardt method</td>\n",
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       "    <tr>\n",
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       "      <td id=\"T_79fcd_row4_col1\" class=\"data row4 col1\" >DFO-LS library for derivative-free least-squares optimization</td>\n",
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       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_79fcd_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
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       "      <td id=\"T_79fcd_row6_col1\" class=\"data row6 col1\" >LMFIT library with SciPy's trust region reflective algorithm</td>\n",
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       "    <tr>\n",
       "      <th id=\"T_79fcd_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
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       "      <td id=\"T_79fcd_row7_col1\" class=\"data row7 col1\" >LMFIT library with Levenberg-Marquardt least squares method</td>\n",
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     "text": [
      "\u001b[1;34mCurrent minimizer\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "lmfit \u001b[1m(\u001b[0mleastsq\u001b[1m)\u001b[0m\n"
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     "output_type": "stream",
     "text": [
      "\u001b[1;34mCurrent minimizer changed to\u001b[0m\n"
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    {
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     "output_type": "stream",
     "text": [
      "lmfit\n"
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      "\u001b[1;34mStandard fitting\u001b[0m\n"
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     "text": [
      "📋 Using experiment 🔬 \u001b[32m'senju'\u001b[0m for \u001b[32m'single'\u001b[0m fitting\n"
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      "📈 Goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m change:\n"
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       "      <th id=\"T_a2067_level0_col0\" class=\"col_heading level0 col0\" >iteration</th>\n",
       "      <th id=\"T_a2067_level0_col1\" class=\"col_heading level0 col1\" >χ²</th>\n",
       "      <th id=\"T_a2067_level0_col2\" class=\"col_heading level0 col2\" >improvement [%]</th>\n",
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       "      <th id=\"T_a2067_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_a2067_row0_col0\" class=\"data row0 col0\" >1</td>\n",
       "      <td id=\"T_a2067_row0_col1\" class=\"data row0 col1\" >748.12</td>\n",
       "      <td id=\"T_a2067_row0_col2\" class=\"data row0 col2\" ></td>\n",
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       "      <td id=\"T_a2067_row1_col0\" class=\"data row1 col0\" >64</td>\n",
       "      <td id=\"T_a2067_row1_col1\" class=\"data row1 col1\" >465.20</td>\n",
       "      <td id=\"T_a2067_row1_col2\" class=\"data row1 col2\" >37.8% ↓</td>\n",
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       "      <th id=\"T_a2067_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_a2067_row2_col0\" class=\"data row2 col0\" >123</td>\n",
       "      <td id=\"T_a2067_row2_col1\" class=\"data row2 col1\" >93.07</td>\n",
       "      <td id=\"T_a2067_row2_col2\" class=\"data row2 col2\" >80.0% ↓</td>\n",
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       "      <th id=\"T_a2067_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_a2067_row3_col0\" class=\"data row3 col0\" >182</td>\n",
       "      <td id=\"T_a2067_row3_col1\" class=\"data row3 col1\" >34.96</td>\n",
       "      <td id=\"T_a2067_row3_col2\" class=\"data row3 col2\" >62.4% ↓</td>\n",
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       "      <td id=\"T_a2067_row4_col0\" class=\"data row4 col0\" >241</td>\n",
       "      <td id=\"T_a2067_row4_col1\" class=\"data row4 col1\" >24.65</td>\n",
       "      <td id=\"T_a2067_row4_col2\" class=\"data row4 col2\" >29.5% ↓</td>\n",
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       "      <th id=\"T_a2067_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_a2067_row5_col0\" class=\"data row5 col0\" >300</td>\n",
       "      <td id=\"T_a2067_row5_col1\" class=\"data row5 col1\" >24.21</td>\n",
       "      <td id=\"T_a2067_row5_col2\" class=\"data row5 col2\" >1.8% ↓</td>\n",
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       "      <th id=\"T_a2067_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
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       "      <td id=\"T_a2067_row6_col1\" class=\"data row6 col1\" >23.78</td>\n",
       "      <td id=\"T_a2067_row6_col2\" class=\"data row6 col2\" >1.8% ↓</td>\n",
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       "      <td id=\"T_a2067_row7_col1\" class=\"data row7 col1\" >23.56</td>\n",
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      "🏆 Best goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m is \u001b[1;36m23.56\u001b[0m at iteration \u001b[1;36m958\u001b[0m\n"
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    "# Start refinement. All parameters, which have standard uncertainties\n",
    "# in the input CIF files, are refined by default.\n",
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     "text": [
      "❌ Success: \u001b[3;91mFalse\u001b[0m\n"
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      "⏱️ Fitting time: \u001b[1;36m41.10\u001b[0m seconds\n"
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      "📏 Goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m: \u001b[1;36m23.56\u001b[0m\n"
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       "  text-align: right;\n",
       "}\n",
       "</style>\n",
       "<table id=\"T_96657\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr>\n",
       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_96657_level0_col0\" class=\"col_heading level0 col0\" >datablock</th>\n",
       "      <th id=\"T_96657_level0_col1\" class=\"col_heading level0 col1\" >category</th>\n",
       "      <th id=\"T_96657_level0_col2\" class=\"col_heading level0 col2\" >entry</th>\n",
       "      <th id=\"T_96657_level0_col3\" class=\"col_heading level0 col3\" >parameter</th>\n",
       "      <th id=\"T_96657_level0_col4\" class=\"col_heading level0 col4\" >start</th>\n",
       "      <th id=\"T_96657_level0_col5\" class=\"col_heading level0 col5\" >fitted</th>\n",
       "      <th id=\"T_96657_level0_col6\" class=\"col_heading level0 col6\" >uncertainty</th>\n",
       "      <th id=\"T_96657_level0_col7\" class=\"col_heading level0 col7\" >units</th>\n",
       "      <th id=\"T_96657_level0_col8\" class=\"col_heading level0 col8\" >change</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_96657_row0_col0\" class=\"data row0 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row0_col1\" class=\"data row0 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row0_col2\" class=\"data row0 col2\" >S1</td>\n",
       "      <td id=\"T_96657_row0_col3\" class=\"data row0 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row0_col4\" class=\"data row0 col4\" >0.2000</td>\n",
       "      <td id=\"T_96657_row0_col5\" class=\"data row0 col5\" >0.2044</td>\n",
       "      <td id=\"T_96657_row0_col6\" class=\"data row0 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row0_col7\" class=\"data row0 col7\" ></td>\n",
       "      <td id=\"T_96657_row0_col8\" class=\"data row0 col8\" >2.18 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
       "      <td id=\"T_96657_row1_col0\" class=\"data row1 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row1_col1\" class=\"data row1 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row1_col2\" class=\"data row1 col2\" >S1</td>\n",
       "      <td id=\"T_96657_row1_col3\" class=\"data row1 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row1_col4\" class=\"data row1 col4\" >0.3500</td>\n",
       "      <td id=\"T_96657_row1_col5\" class=\"data row1 col5\" >0.3469</td>\n",
       "      <td id=\"T_96657_row1_col6\" class=\"data row1 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row1_col7\" class=\"data row1 col7\" ></td>\n",
       "      <td id=\"T_96657_row1_col8\" class=\"data row1 col8\" >0.90 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_96657_row2_col0\" class=\"data row2 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row2_col1\" class=\"data row2 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row2_col2\" class=\"data row2 col2\" >S1</td>\n",
       "      <td id=\"T_96657_row2_col3\" class=\"data row2 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row2_col4\" class=\"data row2 col4\" >0.3500</td>\n",
       "      <td id=\"T_96657_row2_col5\" class=\"data row2 col5\" >0.3482</td>\n",
       "      <td id=\"T_96657_row2_col6\" class=\"data row2 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row2_col7\" class=\"data row2 col7\" ></td>\n",
       "      <td id=\"T_96657_row2_col8\" class=\"data row2 col8\" >0.52 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_96657_row3_col0\" class=\"data row3 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row3_col1\" class=\"data row3 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row3_col2\" class=\"data row3 col2\" >S1</td>\n",
       "      <td id=\"T_96657_row3_col3\" class=\"data row3 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row3_col4\" class=\"data row3 col4\" >1.5791</td>\n",
       "      <td id=\"T_96657_row3_col5\" class=\"data row3 col5\" >1.1417</td>\n",
       "      <td id=\"T_96657_row3_col6\" class=\"data row3 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row3_col7\" class=\"data row3 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row3_col8\" class=\"data row3 col8\" >27.70 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_96657_row4_col0\" class=\"data row4 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row4_col1\" class=\"data row4 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row4_col2\" class=\"data row4 col2\" >O1</td>\n",
       "      <td id=\"T_96657_row4_col3\" class=\"data row4 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row4_col4\" class=\"data row4 col4\" >0.3130</td>\n",
       "      <td id=\"T_96657_row4_col5\" class=\"data row4 col5\" >0.3181</td>\n",
       "      <td id=\"T_96657_row4_col6\" class=\"data row4 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row4_col7\" class=\"data row4 col7\" ></td>\n",
       "      <td id=\"T_96657_row4_col8\" class=\"data row4 col8\" >1.62 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_96657_row5_col0\" class=\"data row5 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row5_col1\" class=\"data row5 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row5_col2\" class=\"data row5 col2\" >O1</td>\n",
       "      <td id=\"T_96657_row5_col3\" class=\"data row5 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row5_col4\" class=\"data row5 col4\" >0.2400</td>\n",
       "      <td id=\"T_96657_row5_col5\" class=\"data row5 col5\" >0.2414</td>\n",
       "      <td id=\"T_96657_row5_col6\" class=\"data row5 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row5_col7\" class=\"data row5 col7\" ></td>\n",
       "      <td id=\"T_96657_row5_col8\" class=\"data row5 col8\" >0.57 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_96657_row6_col0\" class=\"data row6 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row6_col1\" class=\"data row6 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row6_col2\" class=\"data row6 col2\" >O1</td>\n",
       "      <td id=\"T_96657_row6_col3\" class=\"data row6 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row6_col4\" class=\"data row6 col4\" >0.3510</td>\n",
       "      <td id=\"T_96657_row6_col5\" class=\"data row6 col5\" >0.3521</td>\n",
       "      <td id=\"T_96657_row6_col6\" class=\"data row6 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row6_col7\" class=\"data row6 col7\" ></td>\n",
       "      <td id=\"T_96657_row6_col8\" class=\"data row6 col8\" >0.31 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_96657_row7_col0\" class=\"data row7 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row7_col1\" class=\"data row7 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row7_col2\" class=\"data row7 col2\" >O1</td>\n",
       "      <td id=\"T_96657_row7_col3\" class=\"data row7 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row7_col4\" class=\"data row7 col4\" >2.7635</td>\n",
       "      <td id=\"T_96657_row7_col5\" class=\"data row7 col5\" >2.7912</td>\n",
       "      <td id=\"T_96657_row7_col6\" class=\"data row7 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row7_col7\" class=\"data row7 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row7_col8\" class=\"data row7 col8\" >1.00 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row8\" class=\"row_heading level0 row8\" >9</th>\n",
       "      <td id=\"T_96657_row8_col0\" class=\"data row8 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row8_col1\" class=\"data row8 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row8_col2\" class=\"data row8 col2\" >O2</td>\n",
       "      <td id=\"T_96657_row8_col3\" class=\"data row8 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row8_col4\" class=\"data row8 col4\" >0.9380</td>\n",
       "      <td id=\"T_96657_row8_col5\" class=\"data row8 col5\" >0.9396</td>\n",
       "      <td id=\"T_96657_row8_col6\" class=\"data row8 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row8_col7\" class=\"data row8 col7\" ></td>\n",
       "      <td id=\"T_96657_row8_col8\" class=\"data row8 col8\" >0.17 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row9\" class=\"row_heading level0 row9\" >10</th>\n",
       "      <td id=\"T_96657_row9_col0\" class=\"data row9 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row9_col1\" class=\"data row9 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row9_col2\" class=\"data row9 col2\" >O2</td>\n",
       "      <td id=\"T_96657_row9_col3\" class=\"data row9 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row9_col4\" class=\"data row9 col4\" >0.3370</td>\n",
       "      <td id=\"T_96657_row9_col5\" class=\"data row9 col5\" >0.3381</td>\n",
       "      <td id=\"T_96657_row9_col6\" class=\"data row9 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row9_col7\" class=\"data row9 col7\" ></td>\n",
       "      <td id=\"T_96657_row9_col8\" class=\"data row9 col8\" >0.32 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_96657_row10_col0\" class=\"data row10 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row10_col1\" class=\"data row10 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row10_col2\" class=\"data row10 col2\" >O2</td>\n",
       "      <td id=\"T_96657_row10_col3\" class=\"data row10 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row10_col4\" class=\"data row10 col4\" >0.2940</td>\n",
       "      <td id=\"T_96657_row10_col5\" class=\"data row10 col5\" >0.2928</td>\n",
       "      <td id=\"T_96657_row10_col6\" class=\"data row10 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row10_col7\" class=\"data row10 col7\" ></td>\n",
       "      <td id=\"T_96657_row10_col8\" class=\"data row10 col8\" >0.41 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_96657_row11_col0\" class=\"data row11 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row11_col1\" class=\"data row11 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row11_col2\" class=\"data row11 col2\" >O2</td>\n",
       "      <td id=\"T_96657_row11_col3\" class=\"data row11 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row11_col4\" class=\"data row11 col4\" >3.6320</td>\n",
       "      <td id=\"T_96657_row11_col5\" class=\"data row11 col5\" >3.7348</td>\n",
       "      <td id=\"T_96657_row11_col6\" class=\"data row11 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row11_col7\" class=\"data row11 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row11_col8\" class=\"data row11 col8\" >2.83 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_96657_row12_col0\" class=\"data row12 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row12_col1\" class=\"data row12 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row12_col2\" class=\"data row12 col2\" >O3</td>\n",
       "      <td id=\"T_96657_row12_col3\" class=\"data row12 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row12_col4\" class=\"data row12 col4\" >0.2220</td>\n",
       "      <td id=\"T_96657_row12_col5\" class=\"data row12 col5\" >0.2248</td>\n",
       "      <td id=\"T_96657_row12_col6\" class=\"data row12 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row12_col7\" class=\"data row12 col7\" ></td>\n",
       "      <td id=\"T_96657_row12_col8\" class=\"data row12 col8\" >1.25 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
       "      <td id=\"T_96657_row13_col0\" class=\"data row13 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row13_col1\" class=\"data row13 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row13_col2\" class=\"data row13 col2\" >O3</td>\n",
       "      <td id=\"T_96657_row13_col3\" class=\"data row13 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row13_col4\" class=\"data row13 col4\" >0.4120</td>\n",
       "      <td id=\"T_96657_row13_col5\" class=\"data row13 col5\" >0.4093</td>\n",
       "      <td id=\"T_96657_row13_col6\" class=\"data row13 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row13_col7\" class=\"data row13 col7\" ></td>\n",
       "      <td id=\"T_96657_row13_col8\" class=\"data row13 col8\" >0.66 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_96657_row14_col0\" class=\"data row14 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row14_col1\" class=\"data row14 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row14_col2\" class=\"data row14 col2\" >O3</td>\n",
       "      <td id=\"T_96657_row14_col3\" class=\"data row14 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row14_col4\" class=\"data row14 col4\" >0.5070</td>\n",
       "      <td id=\"T_96657_row14_col5\" class=\"data row14 col5\" >0.5071</td>\n",
       "      <td id=\"T_96657_row14_col6\" class=\"data row14 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row14_col7\" class=\"data row14 col7\" ></td>\n",
       "      <td id=\"T_96657_row14_col8\" class=\"data row14 col8\" >0.02 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_96657_row15_col0\" class=\"data row15 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row15_col1\" class=\"data row15 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row15_col2\" class=\"data row15 col2\" >O3</td>\n",
       "      <td id=\"T_96657_row15_col3\" class=\"data row15 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row15_col4\" class=\"data row15 col4\" >1.8950</td>\n",
       "      <td id=\"T_96657_row15_col5\" class=\"data row15 col5\" >2.1451</td>\n",
       "      <td id=\"T_96657_row15_col6\" class=\"data row15 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row15_col7\" class=\"data row15 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row15_col8\" class=\"data row15 col8\" >13.20 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_96657_row16_col0\" class=\"data row16 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row16_col1\" class=\"data row16 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row16_col2\" class=\"data row16 col2\" >N1</td>\n",
       "      <td id=\"T_96657_row16_col3\" class=\"data row16 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row16_col4\" class=\"data row16 col4\" >0.2640</td>\n",
       "      <td id=\"T_96657_row16_col5\" class=\"data row16 col5\" >0.2637</td>\n",
       "      <td id=\"T_96657_row16_col6\" class=\"data row16 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row16_col7\" class=\"data row16 col7\" ></td>\n",
       "      <td id=\"T_96657_row16_col8\" class=\"data row16 col8\" >0.10 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_96657_row17_col0\" class=\"data row17 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row17_col1\" class=\"data row17 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row17_col2\" class=\"data row17 col2\" >N1</td>\n",
       "      <td id=\"T_96657_row17_col3\" class=\"data row17 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row17_col4\" class=\"data row17 col4\" >0.6280</td>\n",
       "      <td id=\"T_96657_row17_col5\" class=\"data row17 col5\" >0.6273</td>\n",
       "      <td id=\"T_96657_row17_col6\" class=\"data row17 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row17_col7\" class=\"data row17 col7\" ></td>\n",
       "      <td id=\"T_96657_row17_col8\" class=\"data row17 col8\" >0.12 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_96657_row18_col0\" class=\"data row18 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row18_col1\" class=\"data row18 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row18_col2\" class=\"data row18 col2\" >N1</td>\n",
       "      <td id=\"T_96657_row18_col3\" class=\"data row18 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row18_col4\" class=\"data row18 col4\" >0.3310</td>\n",
       "      <td id=\"T_96657_row18_col5\" class=\"data row18 col5\" >0.3326</td>\n",
       "      <td id=\"T_96657_row18_col6\" class=\"data row18 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row18_col7\" class=\"data row18 col7\" ></td>\n",
       "      <td id=\"T_96657_row18_col8\" class=\"data row18 col8\" >0.48 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_96657_row19_col0\" class=\"data row19 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row19_col1\" class=\"data row19 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row19_col2\" class=\"data row19 col2\" >N1</td>\n",
       "      <td id=\"T_96657_row19_col3\" class=\"data row19 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row19_col4\" class=\"data row19 col4\" >2.1318</td>\n",
       "      <td id=\"T_96657_row19_col5\" class=\"data row19 col5\" >2.1431</td>\n",
       "      <td id=\"T_96657_row19_col6\" class=\"data row19 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row19_col7\" class=\"data row19 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row19_col8\" class=\"data row19 col8\" >0.53 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_96657_row20_col0\" class=\"data row20 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row20_col1\" class=\"data row20 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row20_col2\" class=\"data row20 col2\" >H1</td>\n",
       "      <td id=\"T_96657_row20_col3\" class=\"data row20 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row20_col4\" class=\"data row20 col4\" >0.1330</td>\n",
       "      <td id=\"T_96657_row20_col5\" class=\"data row20 col5\" >0.1364</td>\n",
       "      <td id=\"T_96657_row20_col6\" class=\"data row20 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row20_col7\" class=\"data row20 col7\" ></td>\n",
       "      <td id=\"T_96657_row20_col8\" class=\"data row20 col8\" >2.53 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_96657_row21_col0\" class=\"data row21 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row21_col1\" class=\"data row21 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row21_col2\" class=\"data row21 col2\" >H1</td>\n",
       "      <td id=\"T_96657_row21_col3\" class=\"data row21 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row21_col4\" class=\"data row21 col4\" >0.5880</td>\n",
       "      <td id=\"T_96657_row21_col5\" class=\"data row21 col5\" >0.5844</td>\n",
       "      <td id=\"T_96657_row21_col6\" class=\"data row21 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row21_col7\" class=\"data row21 col7\" ></td>\n",
       "      <td id=\"T_96657_row21_col8\" class=\"data row21 col8\" >0.61 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_96657_row22_col0\" class=\"data row22 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row22_col1\" class=\"data row22 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row22_col2\" class=\"data row22 col2\" >H1</td>\n",
       "      <td id=\"T_96657_row22_col3\" class=\"data row22 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row22_col4\" class=\"data row22 col4\" >0.4210</td>\n",
       "      <td id=\"T_96657_row22_col5\" class=\"data row22 col5\" >0.4159</td>\n",
       "      <td id=\"T_96657_row22_col6\" class=\"data row22 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row22_col7\" class=\"data row22 col7\" ></td>\n",
       "      <td id=\"T_96657_row22_col8\" class=\"data row22 col8\" >1.20 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_96657_row23_col0\" class=\"data row23 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row23_col1\" class=\"data row23 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row23_col2\" class=\"data row23 col2\" >H1</td>\n",
       "      <td id=\"T_96657_row23_col3\" class=\"data row23 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row23_col4\" class=\"data row23 col4\" >3.3951</td>\n",
       "      <td id=\"T_96657_row23_col5\" class=\"data row23 col5\" >2.4978</td>\n",
       "      <td id=\"T_96657_row23_col6\" class=\"data row23 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row23_col7\" class=\"data row23 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row23_col8\" class=\"data row23 col8\" >26.43 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_96657_row24_col0\" class=\"data row24 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row24_col1\" class=\"data row24 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row24_col2\" class=\"data row24 col2\" >H2</td>\n",
       "      <td id=\"T_96657_row24_col3\" class=\"data row24 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row24_col4\" class=\"data row24 col4\" >0.1910</td>\n",
       "      <td id=\"T_96657_row24_col5\" class=\"data row24 col5\" >0.1874</td>\n",
       "      <td id=\"T_96657_row24_col6\" class=\"data row24 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row24_col7\" class=\"data row24 col7\" ></td>\n",
       "      <td id=\"T_96657_row24_col8\" class=\"data row24 col8\" >1.89 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_96657_row25_col0\" class=\"data row25 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row25_col1\" class=\"data row25 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row25_col2\" class=\"data row25 col2\" >H2</td>\n",
       "      <td id=\"T_96657_row25_col3\" class=\"data row25 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row25_col4\" class=\"data row25 col4\" >0.7150</td>\n",
       "      <td id=\"T_96657_row25_col5\" class=\"data row25 col5\" >0.7140</td>\n",
       "      <td id=\"T_96657_row25_col6\" class=\"data row25 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row25_col7\" class=\"data row25 col7\" ></td>\n",
       "      <td id=\"T_96657_row25_col8\" class=\"data row25 col8\" >0.14 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_96657_row26_col0\" class=\"data row26 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row26_col1\" class=\"data row26 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row26_col2\" class=\"data row26 col2\" >H2</td>\n",
       "      <td id=\"T_96657_row26_col3\" class=\"data row26 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row26_col4\" class=\"data row26 col4\" >0.3120</td>\n",
       "      <td id=\"T_96657_row26_col5\" class=\"data row26 col5\" >0.3078</td>\n",
       "      <td id=\"T_96657_row26_col6\" class=\"data row26 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row26_col7\" class=\"data row26 col7\" ></td>\n",
       "      <td id=\"T_96657_row26_col8\" class=\"data row26 col8\" >1.33 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_96657_row27_col0\" class=\"data row27 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row27_col1\" class=\"data row27 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row27_col2\" class=\"data row27 col2\" >H2</td>\n",
       "      <td id=\"T_96657_row27_col3\" class=\"data row27 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row27_col4\" class=\"data row27 col4\" >4.5795</td>\n",
       "      <td id=\"T_96657_row27_col5\" class=\"data row27 col5\" >4.2614</td>\n",
       "      <td id=\"T_96657_row27_col6\" class=\"data row27 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row27_col7\" class=\"data row27 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row27_col8\" class=\"data row27 col8\" >6.95 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_96657_row28_col0\" class=\"data row28 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row28_col1\" class=\"data row28 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row28_col2\" class=\"data row28 col2\" >H3</td>\n",
       "      <td id=\"T_96657_row28_col3\" class=\"data row28 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row28_col4\" class=\"data row28 col4\" >0.4400</td>\n",
       "      <td id=\"T_96657_row28_col5\" class=\"data row28 col5\" >0.4321</td>\n",
       "      <td id=\"T_96657_row28_col6\" class=\"data row28 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row28_col7\" class=\"data row28 col7\" ></td>\n",
       "      <td id=\"T_96657_row28_col8\" class=\"data row28 col8\" >1.80 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_96657_row29_col0\" class=\"data row29 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row29_col1\" class=\"data row29 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row29_col2\" class=\"data row29 col2\" >H3</td>\n",
       "      <td id=\"T_96657_row29_col3\" class=\"data row29 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row29_col4\" class=\"data row29 col4\" >0.6240</td>\n",
       "      <td id=\"T_96657_row29_col5\" class=\"data row29 col5\" >0.6255</td>\n",
       "      <td id=\"T_96657_row29_col6\" class=\"data row29 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row29_col7\" class=\"data row29 col7\" ></td>\n",
       "      <td id=\"T_96657_row29_col8\" class=\"data row29 col8\" >0.24 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_96657_row30_col0\" class=\"data row30 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row30_col1\" class=\"data row30 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row30_col2\" class=\"data row30 col2\" >H3</td>\n",
       "      <td id=\"T_96657_row30_col3\" class=\"data row30 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row30_col4\" class=\"data row30 col4\" >0.3490</td>\n",
       "      <td id=\"T_96657_row30_col5\" class=\"data row30 col5\" >0.3482</td>\n",
       "      <td id=\"T_96657_row30_col6\" class=\"data row30 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row30_col7\" class=\"data row30 col7\" ></td>\n",
       "      <td id=\"T_96657_row30_col8\" class=\"data row30 col8\" >0.22 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_96657_row31_col0\" class=\"data row31 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row31_col1\" class=\"data row31 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row31_col2\" class=\"data row31 col2\" >H3</td>\n",
       "      <td id=\"T_96657_row31_col3\" class=\"data row31 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row31_col4\" class=\"data row31 col4\" >4.6585</td>\n",
       "      <td id=\"T_96657_row31_col5\" class=\"data row31 col5\" >4.9394</td>\n",
       "      <td id=\"T_96657_row31_col6\" class=\"data row31 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row31_col7\" class=\"data row31 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row31_col8\" class=\"data row31 col8\" >6.03 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_96657_row32_col0\" class=\"data row32 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row32_col1\" class=\"data row32 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row32_col2\" class=\"data row32 col2\" >C1</td>\n",
       "      <td id=\"T_96657_row32_col3\" class=\"data row32 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row32_col4\" class=\"data row32 col4\" >0.3440</td>\n",
       "      <td id=\"T_96657_row32_col5\" class=\"data row32 col5\" >0.3479</td>\n",
       "      <td id=\"T_96657_row32_col6\" class=\"data row32 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row32_col7\" class=\"data row32 col7\" ></td>\n",
       "      <td id=\"T_96657_row32_col8\" class=\"data row32 col8\" >1.12 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_96657_row33_col0\" class=\"data row33 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row33_col1\" class=\"data row33 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row33_col2\" class=\"data row33 col2\" >C1</td>\n",
       "      <td id=\"T_96657_row33_col3\" class=\"data row33 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row33_col4\" class=\"data row33 col4\" >0.4400</td>\n",
       "      <td id=\"T_96657_row33_col5\" class=\"data row33 col5\" >0.4402</td>\n",
       "      <td id=\"T_96657_row33_col6\" class=\"data row33 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row33_col7\" class=\"data row33 col7\" ></td>\n",
       "      <td id=\"T_96657_row33_col8\" class=\"data row33 col8\" >0.04 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_96657_row34_col0\" class=\"data row34 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row34_col1\" class=\"data row34 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row34_col2\" class=\"data row34 col2\" >C1</td>\n",
       "      <td id=\"T_96657_row34_col3\" class=\"data row34 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row34_col4\" class=\"data row34 col4\" >0.2020</td>\n",
       "      <td id=\"T_96657_row34_col5\" class=\"data row34 col5\" >0.2025</td>\n",
       "      <td id=\"T_96657_row34_col6\" class=\"data row34 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row34_col7\" class=\"data row34 col7\" ></td>\n",
       "      <td id=\"T_96657_row34_col8\" class=\"data row34 col8\" >0.22 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_96657_row35_col0\" class=\"data row35 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row35_col1\" class=\"data row35 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row35_col2\" class=\"data row35 col2\" >C1</td>\n",
       "      <td id=\"T_96657_row35_col3\" class=\"data row35 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row35_col4\" class=\"data row35 col4\" >1.7371</td>\n",
       "      <td id=\"T_96657_row35_col5\" class=\"data row35 col5\" >1.6820</td>\n",
       "      <td id=\"T_96657_row35_col6\" class=\"data row35 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row35_col7\" class=\"data row35 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row35_col8\" class=\"data row35 col8\" >3.17 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_96657_row36_col0\" class=\"data row36 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row36_col1\" class=\"data row36 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row36_col2\" class=\"data row36 col2\" >H11</td>\n",
       "      <td id=\"T_96657_row36_col3\" class=\"data row36 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row36_col4\" class=\"data row36 col4\" >0.5520</td>\n",
       "      <td id=\"T_96657_row36_col5\" class=\"data row36 col5\" >0.5466</td>\n",
       "      <td id=\"T_96657_row36_col6\" class=\"data row36 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row36_col7\" class=\"data row36 col7\" ></td>\n",
       "      <td id=\"T_96657_row36_col8\" class=\"data row36 col8\" >0.98 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row37\" class=\"row_heading level0 row37\" >38</th>\n",
       "      <td id=\"T_96657_row37_col0\" class=\"data row37 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row37_col1\" class=\"data row37 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row37_col2\" class=\"data row37 col2\" >H11</td>\n",
       "      <td id=\"T_96657_row37_col3\" class=\"data row37 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row37_col4\" class=\"data row37 col4\" >0.4330</td>\n",
       "      <td id=\"T_96657_row37_col5\" class=\"data row37 col5\" >0.4341</td>\n",
       "      <td id=\"T_96657_row37_col6\" class=\"data row37 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row37_col7\" class=\"data row37 col7\" ></td>\n",
       "      <td id=\"T_96657_row37_col8\" class=\"data row37 col8\" >0.26 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row38\" class=\"row_heading level0 row38\" >39</th>\n",
       "      <td id=\"T_96657_row38_col0\" class=\"data row38 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row38_col1\" class=\"data row38 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row38_col2\" class=\"data row38 col2\" >H11</td>\n",
       "      <td id=\"T_96657_row38_col3\" class=\"data row38 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row38_col4\" class=\"data row38 col4\" >0.2430</td>\n",
       "      <td id=\"T_96657_row38_col5\" class=\"data row38 col5\" >0.2403</td>\n",
       "      <td id=\"T_96657_row38_col6\" class=\"data row38 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row38_col7\" class=\"data row38 col7\" ></td>\n",
       "      <td id=\"T_96657_row38_col8\" class=\"data row38 col8\" >1.09 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row39\" class=\"row_heading level0 row39\" >40</th>\n",
       "      <td id=\"T_96657_row39_col0\" class=\"data row39 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row39_col1\" class=\"data row39 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row39_col2\" class=\"data row39 col2\" >H11</td>\n",
       "      <td id=\"T_96657_row39_col3\" class=\"data row39 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row39_col4\" class=\"data row39 col4\" >3.3951</td>\n",
       "      <td id=\"T_96657_row39_col5\" class=\"data row39 col5\" >3.4650</td>\n",
       "      <td id=\"T_96657_row39_col6\" class=\"data row39 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row39_col7\" class=\"data row39 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row39_col8\" class=\"data row39 col8\" >2.06 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row40\" class=\"row_heading level0 row40\" >41</th>\n",
       "      <td id=\"T_96657_row40_col0\" class=\"data row40 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row40_col1\" class=\"data row40 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row40_col2\" class=\"data row40 col2\" >H12</td>\n",
       "      <td id=\"T_96657_row40_col3\" class=\"data row40 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row40_col4\" class=\"data row40 col4\" >0.3200</td>\n",
       "      <td id=\"T_96657_row40_col5\" class=\"data row40 col5\" >0.3264</td>\n",
       "      <td id=\"T_96657_row40_col6\" class=\"data row40 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row40_col7\" class=\"data row40 col7\" ></td>\n",
       "      <td id=\"T_96657_row40_col8\" class=\"data row40 col8\" >2.00 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row41\" class=\"row_heading level0 row41\" >42</th>\n",
       "      <td id=\"T_96657_row41_col0\" class=\"data row41 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row41_col1\" class=\"data row41 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row41_col2\" class=\"data row41 col2\" >H12</td>\n",
       "      <td id=\"T_96657_row41_col3\" class=\"data row41 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row41_col4\" class=\"data row41 col4\" >0.3880</td>\n",
       "      <td id=\"T_96657_row41_col5\" class=\"data row41 col5\" >0.3774</td>\n",
       "      <td id=\"T_96657_row41_col6\" class=\"data row41 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row41_col7\" class=\"data row41 col7\" ></td>\n",
       "      <td id=\"T_96657_row41_col8\" class=\"data row41 col8\" >2.74 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row42\" class=\"row_heading level0 row42\" >43</th>\n",
       "      <td id=\"T_96657_row42_col0\" class=\"data row42 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row42_col1\" class=\"data row42 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row42_col2\" class=\"data row42 col2\" >H12</td>\n",
       "      <td id=\"T_96657_row42_col3\" class=\"data row42 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row42_col4\" class=\"data row42 col4\" >0.0810</td>\n",
       "      <td id=\"T_96657_row42_col5\" class=\"data row42 col5\" >0.0851</td>\n",
       "      <td id=\"T_96657_row42_col6\" class=\"data row42 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row42_col7\" class=\"data row42 col7\" ></td>\n",
       "      <td id=\"T_96657_row42_col8\" class=\"data row42 col8\" >5.02 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row43\" class=\"row_heading level0 row43\" >44</th>\n",
       "      <td id=\"T_96657_row43_col0\" class=\"data row43 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row43_col1\" class=\"data row43 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row43_col2\" class=\"data row43 col2\" >H12</td>\n",
       "      <td id=\"T_96657_row43_col3\" class=\"data row43 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row43_col4\" class=\"data row43 col4\" >3.3162</td>\n",
       "      <td id=\"T_96657_row43_col5\" class=\"data row43 col5\" >3.2415</td>\n",
       "      <td id=\"T_96657_row43_col6\" class=\"data row43 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row43_col7\" class=\"data row43 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row43_col8\" class=\"data row43 col8\" >2.25 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row44\" class=\"row_heading level0 row44\" >45</th>\n",
       "      <td id=\"T_96657_row44_col0\" class=\"data row44 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row44_col1\" class=\"data row44 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row44_col2\" class=\"data row44 col2\" >C2</td>\n",
       "      <td id=\"T_96657_row44_col3\" class=\"data row44 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row44_col4\" class=\"data row44 col4\" >0.2000</td>\n",
       "      <td id=\"T_96657_row44_col5\" class=\"data row44 col5\" >0.1949</td>\n",
       "      <td id=\"T_96657_row44_col6\" class=\"data row44 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row44_col7\" class=\"data row44 col7\" ></td>\n",
       "      <td id=\"T_96657_row44_col8\" class=\"data row44 col8\" >2.56 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row45\" class=\"row_heading level0 row45\" >46</th>\n",
       "      <td id=\"T_96657_row45_col0\" class=\"data row45 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row45_col1\" class=\"data row45 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row45_col2\" class=\"data row45 col2\" >C2</td>\n",
       "      <td id=\"T_96657_row45_col3\" class=\"data row45 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row45_col4\" class=\"data row45 col4\" >0.5570</td>\n",
       "      <td id=\"T_96657_row45_col5\" class=\"data row45 col5\" >0.5548</td>\n",
       "      <td id=\"T_96657_row45_col6\" class=\"data row45 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row45_col7\" class=\"data row45 col7\" ></td>\n",
       "      <td id=\"T_96657_row45_col8\" class=\"data row45 col8\" >0.40 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row46\" class=\"row_heading level0 row46\" >47</th>\n",
       "      <td id=\"T_96657_row46_col0\" class=\"data row46 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row46_col1\" class=\"data row46 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row46_col2\" class=\"data row46 col2\" >C2</td>\n",
       "      <td id=\"T_96657_row46_col3\" class=\"data row46 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row46_col4\" class=\"data row46 col4\" >0.1820</td>\n",
       "      <td id=\"T_96657_row46_col5\" class=\"data row46 col5\" >0.1786</td>\n",
       "      <td id=\"T_96657_row46_col6\" class=\"data row46 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row46_col7\" class=\"data row46 col7\" ></td>\n",
       "      <td id=\"T_96657_row46_col8\" class=\"data row46 col8\" >1.88 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row47\" class=\"row_heading level0 row47\" >48</th>\n",
       "      <td id=\"T_96657_row47_col0\" class=\"data row47 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row47_col1\" class=\"data row47 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row47_col2\" class=\"data row47 col2\" >C2</td>\n",
       "      <td id=\"T_96657_row47_col3\" class=\"data row47 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row47_col4\" class=\"data row47 col4\" >1.7371</td>\n",
       "      <td id=\"T_96657_row47_col5\" class=\"data row47 col5\" >1.8770</td>\n",
       "      <td id=\"T_96657_row47_col6\" class=\"data row47 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row47_col7\" class=\"data row47 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row47_col8\" class=\"data row47 col8\" >8.06 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row48\" class=\"row_heading level0 row48\" >49</th>\n",
       "      <td id=\"T_96657_row48_col0\" class=\"data row48 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row48_col1\" class=\"data row48 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row48_col2\" class=\"data row48 col2\" >H21</td>\n",
       "      <td id=\"T_96657_row48_col3\" class=\"data row48 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row48_col4\" class=\"data row48 col4\" >0.2760</td>\n",
       "      <td id=\"T_96657_row48_col5\" class=\"data row48 col5\" >0.2722</td>\n",
       "      <td id=\"T_96657_row48_col6\" class=\"data row48 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row48_col7\" class=\"data row48 col7\" ></td>\n",
       "      <td id=\"T_96657_row48_col8\" class=\"data row48 col8\" >1.39 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row49\" class=\"row_heading level0 row49\" >50</th>\n",
       "      <td id=\"T_96657_row49_col0\" class=\"data row49 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row49_col1\" class=\"data row49 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row49_col2\" class=\"data row49 col2\" >H21</td>\n",
       "      <td id=\"T_96657_row49_col3\" class=\"data row49 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row49_col4\" class=\"data row49 col4\" >0.6000</td>\n",
       "      <td id=\"T_96657_row49_col5\" class=\"data row49 col5\" >0.5975</td>\n",
       "      <td id=\"T_96657_row49_col6\" class=\"data row49 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row49_col7\" class=\"data row49 col7\" ></td>\n",
       "      <td id=\"T_96657_row49_col8\" class=\"data row49 col8\" >0.42 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row50\" class=\"row_heading level0 row50\" >51</th>\n",
       "      <td id=\"T_96657_row50_col0\" class=\"data row50 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row50_col1\" class=\"data row50 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row50_col2\" class=\"data row50 col2\" >H21</td>\n",
       "      <td id=\"T_96657_row50_col3\" class=\"data row50 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row50_col4\" class=\"data row50 col4\" >0.0770</td>\n",
       "      <td id=\"T_96657_row50_col5\" class=\"data row50 col5\" >0.0737</td>\n",
       "      <td id=\"T_96657_row50_col6\" class=\"data row50 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row50_col7\" class=\"data row50 col7\" ></td>\n",
       "      <td id=\"T_96657_row50_col8\" class=\"data row50 col8\" >4.27 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row51\" class=\"row_heading level0 row51\" >52</th>\n",
       "      <td id=\"T_96657_row51_col0\" class=\"data row51 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row51_col1\" class=\"data row51 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row51_col2\" class=\"data row51 col2\" >H21</td>\n",
       "      <td id=\"T_96657_row51_col3\" class=\"data row51 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row51_col4\" class=\"data row51 col4\" >2.1318</td>\n",
       "      <td id=\"T_96657_row51_col5\" class=\"data row51 col5\" >2.3711</td>\n",
       "      <td id=\"T_96657_row51_col6\" class=\"data row51 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row51_col7\" class=\"data row51 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row51_col8\" class=\"data row51 col8\" >11.23 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row52\" class=\"row_heading level0 row52\" >53</th>\n",
       "      <td id=\"T_96657_row52_col0\" class=\"data row52 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row52_col1\" class=\"data row52 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row52_col2\" class=\"data row52 col2\" >H22</td>\n",
       "      <td id=\"T_96657_row52_col3\" class=\"data row52 col3\" >fract_x</td>\n",
       "      <td id=\"T_96657_row52_col4\" class=\"data row52 col4\" >0.9990</td>\n",
       "      <td id=\"T_96657_row52_col5\" class=\"data row52 col5\" >0.9998</td>\n",
       "      <td id=\"T_96657_row52_col6\" class=\"data row52 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row52_col7\" class=\"data row52 col7\" ></td>\n",
       "      <td id=\"T_96657_row52_col8\" class=\"data row52 col8\" >0.08 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row53\" class=\"row_heading level0 row53\" >54</th>\n",
       "      <td id=\"T_96657_row53_col0\" class=\"data row53 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row53_col1\" class=\"data row53 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row53_col2\" class=\"data row53 col2\" >H22</td>\n",
       "      <td id=\"T_96657_row53_col3\" class=\"data row53 col3\" >fract_y</td>\n",
       "      <td id=\"T_96657_row53_col4\" class=\"data row53 col4\" >0.5490</td>\n",
       "      <td id=\"T_96657_row53_col5\" class=\"data row53 col5\" >0.5544</td>\n",
       "      <td id=\"T_96657_row53_col6\" class=\"data row53 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row53_col7\" class=\"data row53 col7\" ></td>\n",
       "      <td id=\"T_96657_row53_col8\" class=\"data row53 col8\" >0.99 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row54\" class=\"row_heading level0 row54\" >55</th>\n",
       "      <td id=\"T_96657_row54_col0\" class=\"data row54 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row54_col1\" class=\"data row54 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row54_col2\" class=\"data row54 col2\" >H22</td>\n",
       "      <td id=\"T_96657_row54_col3\" class=\"data row54 col3\" >fract_z</td>\n",
       "      <td id=\"T_96657_row54_col4\" class=\"data row54 col4\" >0.1610</td>\n",
       "      <td id=\"T_96657_row54_col5\" class=\"data row54 col5\" >0.1667</td>\n",
       "      <td id=\"T_96657_row54_col6\" class=\"data row54 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row54_col7\" class=\"data row54 col7\" ></td>\n",
       "      <td id=\"T_96657_row54_col8\" class=\"data row54 col8\" >3.57 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row55\" class=\"row_heading level0 row55\" >56</th>\n",
       "      <td id=\"T_96657_row55_col0\" class=\"data row55 col0\" >taurine</td>\n",
       "      <td id=\"T_96657_row55_col1\" class=\"data row55 col1\" >atom_site</td>\n",
       "      <td id=\"T_96657_row55_col2\" class=\"data row55 col2\" >H22</td>\n",
       "      <td id=\"T_96657_row55_col3\" class=\"data row55 col3\" >adp_iso</td>\n",
       "      <td id=\"T_96657_row55_col4\" class=\"data row55 col4\" >4.9743</td>\n",
       "      <td id=\"T_96657_row55_col5\" class=\"data row55 col5\" >4.4547</td>\n",
       "      <td id=\"T_96657_row55_col6\" class=\"data row55 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row55_col7\" class=\"data row55 col7\" >Ų</td>\n",
       "      <td id=\"T_96657_row55_col8\" class=\"data row55 col8\" >10.45 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row56\" class=\"row_heading level0 row56\" >57</th>\n",
       "      <td id=\"T_96657_row56_col0\" class=\"data row56 col0\" >senju</td>\n",
       "      <td id=\"T_96657_row56_col1\" class=\"data row56 col1\" >extinction</td>\n",
       "      <td id=\"T_96657_row56_col2\" class=\"data row56 col2\" ></td>\n",
       "      <td id=\"T_96657_row56_col3\" class=\"data row56 col3\" >radius</td>\n",
       "      <td id=\"T_96657_row56_col4\" class=\"data row56 col4\" >100.0000</td>\n",
       "      <td id=\"T_96657_row56_col5\" class=\"data row56 col5\" >2.0159</td>\n",
       "      <td id=\"T_96657_row56_col6\" class=\"data row56 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row56_col7\" class=\"data row56 col7\" >μm</td>\n",
       "      <td id=\"T_96657_row56_col8\" class=\"data row56 col8\" >97.98 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_96657_level0_row57\" class=\"row_heading level0 row57\" >58</th>\n",
       "      <td id=\"T_96657_row57_col0\" class=\"data row57 col0\" >senju</td>\n",
       "      <td id=\"T_96657_row57_col1\" class=\"data row57 col1\" >linked_crystal</td>\n",
       "      <td id=\"T_96657_row57_col2\" class=\"data row57 col2\" ></td>\n",
       "      <td id=\"T_96657_row57_col3\" class=\"data row57 col3\" >scale</td>\n",
       "      <td id=\"T_96657_row57_col4\" class=\"data row57 col4\" >1.0000</td>\n",
       "      <td id=\"T_96657_row57_col5\" class=\"data row57 col5\" >1.3517</td>\n",
       "      <td id=\"T_96657_row57_col6\" class=\"data row57 col6\" >N/A</td>\n",
       "      <td id=\"T_96657_row57_col7\" class=\"data row57 col7\" ></td>\n",
       "      <td id=\"T_96657_row57_col8\" class=\"data row57 col8\" >35.17 % ↑</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b6f993ed0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Show fit results summary\n",
    "project.analysis.display.fit_results()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "24",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.339921Z",
     "iopub.status.busy": "2026-04-14T14:56:57.339625Z",
     "iopub.status.idle": "2026-04-14T14:56:57.565707Z",
     "shell.execute_reply": "2026-04-14T14:56:57.565176Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mStructure 🧩 \u001b[0m\u001b[32m'taurine'\u001b[0m\u001b[1;34m as cif\u001b[0m\n"
     ]
    },
    {
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       "\n",
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       "                        document.body.classList.contains('vscode-dark')) {\n",
       "                        isDark = true;\n",
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       "\n",
       "                    // Check theme attribute\n",
       "                    var themeAttr = document.body.getAttribute('data-jp-theme-name');\n",
       "                    if (themeAttr && themeAttr.includes('dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check computed background color\n",
       "                    var notebookEl = document.querySelector('.jp-Notebook') || \n",
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       "\n",
       "                    // Store result\n",
       "                    if (typeof IPython !== 'undefined' && IPython.notebook && IPython.notebook.kernel) {\n",
       "                        IPython.notebook.kernel.execute('_jupyter_dark_detect_result = ' + isDark);\n",
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     "metadata": {},
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    {
     "data": {
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       "\n",
       "            if (typeof IPython !== 'undefined' && IPython.notebook) {\n",
       "                IPython.notebook.kernel.execute(\"_jupyter_dark_detect_result = \" + \n",
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       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_28e42_level0_col0\" class=\"col_heading level0 col0\" >CIF</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
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       "      <th id=\"T_28e42_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_28e42_row0_col0\" class=\"data row0 col0\" >data_taurine</td>\n",
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       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_28e42_row2_col0\" class=\"data row2 col0\" >_cell.length_a 5.27290000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_28e42_row3_col0\" class=\"data row3 col0\" >_cell.length_b 11.65650000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_28e42_row4_col0\" class=\"data row4 col0\" >_cell.length_c 7.83830000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_28e42_row5_col0\" class=\"data row5 col0\" >_cell.angle_alpha 90.00000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_28e42_row6_col0\" class=\"data row6 col0\" >_cell.angle_beta 94.01100000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_28e42_row7_col0\" class=\"data row7 col0\" >_cell.angle_gamma 90.00000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row8\" class=\"row_heading level0 row8\" >9</th>\n",
       "      <td id=\"T_28e42_row8_col0\" class=\"data row8 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row9\" class=\"row_heading level0 row9\" >10</th>\n",
       "      <td id=\"T_28e42_row9_col0\" class=\"data row9 col0\" >_space_group.name_H-M_alt \"P 21/c\"</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_28e42_row10_col0\" class=\"data row10 col0\" >_space_group.IT_coordinate_system_code b1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_28e42_row11_col0\" class=\"data row11 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_28e42_row12_col0\" class=\"data row12 col0\" >loop_</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
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       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_28e42_row14_col0\" class=\"data row14 col0\" >_atom_site.type_symbol</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_28e42_row15_col0\" class=\"data row15 col0\" >_atom_site.fract_x</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_28e42_row16_col0\" class=\"data row16 col0\" >_atom_site.fract_y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_28e42_row17_col0\" class=\"data row17 col0\" >_atom_site.fract_z</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_28e42_row18_col0\" class=\"data row18 col0\" >_atom_site.Wyckoff_letter</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_28e42_row19_col0\" class=\"data row19 col0\" >_atom_site.occupancy</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_28e42_row20_col0\" class=\"data row20 col0\" >_atom_site.B_iso_or_equiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_28e42_row21_col0\" class=\"data row21 col0\" >_atom_site.adp_type</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_28e42_row22_col0\" class=\"data row22 col0\" >S1 S 0.20435979() 0.34685242() 0.34816970() e 1.00000000 1.14166360() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_28e42_row23_col0\" class=\"data row23 col0\" >O1 O 0.31805588() 0.24135919() 0.35208540() e 1.00000000 2.79115415() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_28e42_row24_col0\" class=\"data row24 col0\" >O2 O 0.93957875() 0.33808583() 0.29278770() e 1.00000000 3.73482054() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_28e42_row25_col0\" class=\"data row25 col0\" >O3 O 0.22477713() 0.40926796() 0.50709041() e 1.00000000 2.14512573() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_28e42_row26_col0\" class=\"data row26 col0\" >N1 N 0.26374550() 0.62725769() 0.33258896() e 1.00000000 2.14309871() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_28e42_row27_col0\" class=\"data row27 col0\" >H1 H 0.13636025() 0.58442260() 0.41593630() e 1.00000000 2.49781372() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_28e42_row28_col0\" class=\"data row28 col0\" >H2 H 0.18739816() 0.71402443() 0.30783660() e 1.00000000 4.26140213() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_28e42_row29_col0\" class=\"data row29 col0\" >H3 H 0.43206541() 0.62552851() 0.34823640() e 1.00000000 4.93944331() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_28e42_row30_col0\" class=\"data row30 col0\" >C1 C 0.34786949() 0.44016053() 0.20245102() e 1.00000000 1.68200205() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_28e42_row31_col0\" class=\"data row31 col0\" >H11 H 0.54660773() 0.43410601() 0.24034897() e 1.00000000 3.46500912() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_28e42_row32_col0\" class=\"data row32 col0\" >H12 H 0.32640481() 0.37737050() 0.08506812() e 1.00000000 3.24146277() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_28e42_row33_col0\" class=\"data row33 col0\" >C2 C 0.19487548() 0.55477396() 0.17857700() e 1.00000000 1.87704907() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_28e42_row34_col0\" class=\"data row34 col0\" >H21 H 0.27216932() 0.59750565() 0.07371442() e 1.00000000 2.37110767() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_28e42_row35_col0\" class=\"data row35 col0\" >H22 H 0.99978138() 0.55443440() 0.16674121() e 1.00000000 4.45472335() Biso</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_28e42_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_28e42_row36_col0\" class=\"data row36 col0\" ></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b6f993d90>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "structure.show_as_cif()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "25",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.569400Z",
     "iopub.status.busy": "2026-04-14T14:56:57.569144Z",
     "iopub.status.idle": "2026-04-14T14:56:57.580077Z",
     "shell.execute_reply": "2026-04-14T14:56:57.579118Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mDefined experiments 🔬\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1m[\u001b[0m\u001b[32m'senju'\u001b[0m\u001b[1m]\u001b[0m\n"
     ]
    }
   ],
   "source": [
    "project.experiments.show_names()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "26",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.582502Z",
     "iopub.status.busy": "2026-04-14T14:56:57.582263Z",
     "iopub.status.idle": "2026-04-14T14:56:57.665505Z",
     "shell.execute_reply": "2026-04-14T14:56:57.662542Z"
    }
   },
   "outputs": [
    {
     "data": {
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   ],
   "source": [
    "project.plotter.plot_meas_vs_calc(expt_name='senju')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "27",
   "metadata": {},
   "source": [
    "## Step 5: Perform Analysis (ADP aniso)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "28",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.668991Z",
     "iopub.status.busy": "2026-04-14T14:56:57.668620Z",
     "iopub.status.idle": "2026-04-14T14:56:57.694364Z",
     "shell.execute_reply": "2026-04-14T14:56:57.693157Z"
    }
   },
   "outputs": [],
   "source": [
    "for atom_site in structure.atom_sites:\n",
    "    atom_site.adp_type = 'Uani'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "29",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.699963Z",
     "iopub.status.busy": "2026-04-14T14:56:57.699582Z",
     "iopub.status.idle": "2026-04-14T14:56:57.716152Z",
     "shell.execute_reply": "2026-04-14T14:56:57.715307Z"
    }
   },
   "outputs": [],
   "source": [
    "adp_components = ('adp_11', 'adp_22', 'adp_33', 'adp_12', 'adp_13', 'adp_23')\n",
    "for atom_site in structure.atom_site_aniso:\n",
    "    for component in adp_components:\n",
    "        getattr(atom_site, component).free = True"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "30",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:57.720345Z",
     "iopub.status.busy": "2026-04-14T14:56:57.720059Z",
     "iopub.status.idle": "2026-04-14T14:56:58.022972Z",
     "shell.execute_reply": "2026-04-14T14:56:58.022171Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mStructure 🧩 \u001b[0m\u001b[32m'taurine'\u001b[0m\u001b[1;34m as cif\u001b[0m\n"
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       "      <th id=\"T_ca33e_level0_col0\" class=\"col_heading level0 col0\" >CIF</th>\n",
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       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_ca33e_row0_col0\" class=\"data row0 col0\" >data_taurine</td>\n",
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       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
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       "      <td id=\"T_ca33e_row2_col0\" class=\"data row2 col0\" >_cell.length_a 5.27290000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_ca33e_row3_col0\" class=\"data row3 col0\" >_cell.length_b 11.65650000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_ca33e_row4_col0\" class=\"data row4 col0\" >_cell.length_c 7.83830000</td>\n",
       "    </tr>\n",
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       "      <td id=\"T_ca33e_row6_col0\" class=\"data row6 col0\" >_cell.angle_beta 94.01100000</td>\n",
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       "    <tr>\n",
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       "      <td id=\"T_ca33e_row7_col0\" class=\"data row7 col0\" >_cell.angle_gamma 90.00000000</td>\n",
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       "      <td id=\"T_ca33e_row9_col0\" class=\"data row9 col0\" >_space_group.name_H-M_alt \"P 21/c\"</td>\n",
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       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_ca33e_row10_col0\" class=\"data row10 col0\" >_space_group.IT_coordinate_system_code b1</td>\n",
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       "      <th id=\"T_ca33e_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_ca33e_row11_col0\" class=\"data row11 col0\" ></td>\n",
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       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_ca33e_row12_col0\" class=\"data row12 col0\" >loop_</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
       "      <td id=\"T_ca33e_row13_col0\" class=\"data row13 col0\" >_atom_site.label</td>\n",
       "    </tr>\n",
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       "      <th id=\"T_ca33e_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_ca33e_row14_col0\" class=\"data row14 col0\" >_atom_site.type_symbol</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_ca33e_row15_col0\" class=\"data row15 col0\" >_atom_site.fract_x</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_ca33e_row16_col0\" class=\"data row16 col0\" >_atom_site.fract_y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_ca33e_row17_col0\" class=\"data row17 col0\" >_atom_site.fract_z</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_ca33e_row18_col0\" class=\"data row18 col0\" >_atom_site.Wyckoff_letter</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_ca33e_row19_col0\" class=\"data row19 col0\" >_atom_site.occupancy</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_ca33e_row20_col0\" class=\"data row20 col0\" >_atom_site.U_iso_or_equiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_ca33e_row21_col0\" class=\"data row21 col0\" >_atom_site.adp_type</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_ca33e_row22_col0\" class=\"data row22 col0\" >S1 S 0.20435979() 0.34685242() 0.34816970() e 1.00000000 0.01445934 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_ca33e_row23_col0\" class=\"data row23 col0\" >O1 O 0.31805588() 0.24135919() 0.35208540() e 1.00000000 0.03535038 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_ca33e_row24_col0\" class=\"data row24 col0\" >O2 O 0.93957875() 0.33808583() 0.29278770() e 1.00000000 0.04730205 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_ca33e_row25_col0\" class=\"data row25 col0\" >O3 O 0.22477713() 0.40926796() 0.50709041() e 1.00000000 0.02716833 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_ca33e_row26_col0\" class=\"data row26 col0\" >N1 N 0.26374550() 0.62725769() 0.33258896() e 1.00000000 0.02714266 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_ca33e_row27_col0\" class=\"data row27 col0\" >H1 H 0.13636025() 0.58442260() 0.41593630() e 1.00000000 0.03163518 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_ca33e_row28_col0\" class=\"data row28 col0\" >H2 H 0.18739816() 0.71402443() 0.30783660() e 1.00000000 0.05397129 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_ca33e_row29_col0\" class=\"data row29 col0\" >H3 H 0.43206541() 0.62552851() 0.34823640() e 1.00000000 0.06255878 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_ca33e_row30_col0\" class=\"data row30 col0\" >C1 C 0.34786949() 0.44016053() 0.20245102() e 1.00000000 0.02130280 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_ca33e_row31_col0\" class=\"data row31 col0\" >H11 H 0.54660773() 0.43410601() 0.24034897() e 1.00000000 0.04388485 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_ca33e_row32_col0\" class=\"data row32 col0\" >H12 H 0.32640481() 0.37737050() 0.08506812() e 1.00000000 0.04105361 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_ca33e_row33_col0\" class=\"data row33 col0\" >C2 C 0.19487548() 0.55477396() 0.17857700() e 1.00000000 0.02377310 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_ca33e_row34_col0\" class=\"data row34 col0\" >H21 H 0.27216932() 0.59750565() 0.07371442() e 1.00000000 0.03003043 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_ca33e_row35_col0\" class=\"data row35 col0\" >H22 H 0.99978138() 0.55443440() 0.16674121() e 1.00000000 0.05641973 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_ca33e_row36_col0\" class=\"data row36 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row37\" class=\"row_heading level0 row37\" >38</th>\n",
       "      <td id=\"T_ca33e_row37_col0\" class=\"data row37 col0\" >loop_</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row38\" class=\"row_heading level0 row38\" >39</th>\n",
       "      <td id=\"T_ca33e_row38_col0\" class=\"data row38 col0\" >_atom_site_aniso.label</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row39\" class=\"row_heading level0 row39\" >40</th>\n",
       "      <td id=\"T_ca33e_row39_col0\" class=\"data row39 col0\" >_atom_site_aniso.U_11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row40\" class=\"row_heading level0 row40\" >41</th>\n",
       "      <td id=\"T_ca33e_row40_col0\" class=\"data row40 col0\" >_atom_site_aniso.U_22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row41\" class=\"row_heading level0 row41\" >42</th>\n",
       "      <td id=\"T_ca33e_row41_col0\" class=\"data row41 col0\" >_atom_site_aniso.U_33</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row42\" class=\"row_heading level0 row42\" >43</th>\n",
       "      <td id=\"T_ca33e_row42_col0\" class=\"data row42 col0\" >_atom_site_aniso.U_12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row43\" class=\"row_heading level0 row43\" >44</th>\n",
       "      <td id=\"T_ca33e_row43_col0\" class=\"data row43 col0\" >_atom_site_aniso.U_13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row44\" class=\"row_heading level0 row44\" >45</th>\n",
       "      <td id=\"T_ca33e_row44_col0\" class=\"data row44 col0\" >_atom_site_aniso.U_23</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row45\" class=\"row_heading level0 row45\" >46</th>\n",
       "      <td id=\"T_ca33e_row45_col0\" class=\"data row45 col0\" >S1 0.01445934() 0.01445934() 0.01445934() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row46\" class=\"row_heading level0 row46\" >47</th>\n",
       "      <td id=\"T_ca33e_row46_col0\" class=\"data row46 col0\" >O1 0.03535038() 0.03535038() 0.03535038() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row47\" class=\"row_heading level0 row47\" >48</th>\n",
       "      <td id=\"T_ca33e_row47_col0\" class=\"data row47 col0\" >O2 0.04730205() 0.04730205() 0.04730205() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row48\" class=\"row_heading level0 row48\" >49</th>\n",
       "      <td id=\"T_ca33e_row48_col0\" class=\"data row48 col0\" >O3 0.02716833() 0.02716833() 0.02716833() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row49\" class=\"row_heading level0 row49\" >50</th>\n",
       "      <td id=\"T_ca33e_row49_col0\" class=\"data row49 col0\" >N1 0.02714266() 0.02714266() 0.02714266() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row50\" class=\"row_heading level0 row50\" >51</th>\n",
       "      <td id=\"T_ca33e_row50_col0\" class=\"data row50 col0\" >H1 0.03163518() 0.03163518() 0.03163518() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row51\" class=\"row_heading level0 row51\" >52</th>\n",
       "      <td id=\"T_ca33e_row51_col0\" class=\"data row51 col0\" >H2 0.05397129() 0.05397129() 0.05397129() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row52\" class=\"row_heading level0 row52\" >53</th>\n",
       "      <td id=\"T_ca33e_row52_col0\" class=\"data row52 col0\" >H3 0.06255878() 0.06255878() 0.06255878() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row53\" class=\"row_heading level0 row53\" >54</th>\n",
       "      <td id=\"T_ca33e_row53_col0\" class=\"data row53 col0\" >C1 0.02130280() 0.02130280() 0.02130280() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row54\" class=\"row_heading level0 row54\" >55</th>\n",
       "      <td id=\"T_ca33e_row54_col0\" class=\"data row54 col0\" >H11 0.04388485() 0.04388485() 0.04388485() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row55\" class=\"row_heading level0 row55\" >56</th>\n",
       "      <td id=\"T_ca33e_row55_col0\" class=\"data row55 col0\" >H12 0.04105361() 0.04105361() 0.04105361() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row56\" class=\"row_heading level0 row56\" >57</th>\n",
       "      <td id=\"T_ca33e_row56_col0\" class=\"data row56 col0\" >C2 0.02377310() 0.02377310() 0.02377310() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row57\" class=\"row_heading level0 row57\" >58</th>\n",
       "      <td id=\"T_ca33e_row57_col0\" class=\"data row57 col0\" >H21 0.03003043() 0.03003043() 0.03003043() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_ca33e_level0_row58\" class=\"row_heading level0 row58\" >59</th>\n",
       "      <td id=\"T_ca33e_row58_col0\" class=\"data row58 col0\" >H22 0.05641973() 0.05641973() 0.05641973() 0.00000000() 0.00000000() 0.00000000()</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
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    }
   ],
   "source": [
    "structure.show_as_cif()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "31",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:58.027044Z",
     "iopub.status.busy": "2026-04-14T14:56:58.026822Z",
     "iopub.status.idle": "2026-04-14T14:56:58.395090Z",
     "shell.execute_reply": "2026-04-14T14:56:58.394183Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mFree parameters for both structures \u001b[0m\u001b[1;34m(\u001b[0m\u001b[1;34m🧩 data blocks\u001b[0m\u001b[1;34m)\u001b[0m\u001b[1;34m and experiments \u001b[0m\u001b[1;34m(\u001b[0m\u001b[1;34m🔬 data blocks\u001b[0m\u001b[1;34m)\u001b[0m\n"
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       "  text-align: left;\n",
       "}\n",
       "#T_f94e4_row0_col4, #T_f94e4_row0_col5, #T_f94e4_row0_col6, #T_f94e4_row0_col7, #T_f94e4_row1_col4, #T_f94e4_row1_col5, #T_f94e4_row1_col6, #T_f94e4_row1_col7, #T_f94e4_row2_col4, #T_f94e4_row2_col5, #T_f94e4_row2_col6, #T_f94e4_row2_col7, #T_f94e4_row3_col4, #T_f94e4_row3_col5, #T_f94e4_row3_col6, #T_f94e4_row3_col7, #T_f94e4_row4_col4, #T_f94e4_row4_col5, #T_f94e4_row4_col6, #T_f94e4_row4_col7, #T_f94e4_row5_col4, #T_f94e4_row5_col5, #T_f94e4_row5_col6, #T_f94e4_row5_col7, #T_f94e4_row6_col4, #T_f94e4_row6_col5, #T_f94e4_row6_col6, #T_f94e4_row6_col7, #T_f94e4_row7_col4, #T_f94e4_row7_col5, #T_f94e4_row7_col6, #T_f94e4_row7_col7, #T_f94e4_row8_col4, #T_f94e4_row8_col5, #T_f94e4_row8_col6, #T_f94e4_row8_col7, #T_f94e4_row9_col4, #T_f94e4_row9_col5, #T_f94e4_row9_col6, #T_f94e4_row9_col7, #T_f94e4_row10_col4, #T_f94e4_row10_col5, #T_f94e4_row10_col6, #T_f94e4_row10_col7, #T_f94e4_row11_col4, #T_f94e4_row11_col5, #T_f94e4_row11_col6, #T_f94e4_row11_col7, #T_f94e4_row12_col4, 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#T_f94e4_row82_col7, #T_f94e4_row83_col4, #T_f94e4_row83_col5, #T_f94e4_row83_col6, #T_f94e4_row83_col7, #T_f94e4_row84_col4, #T_f94e4_row84_col5, #T_f94e4_row84_col6, #T_f94e4_row84_col7, #T_f94e4_row85_col4, #T_f94e4_row85_col5, #T_f94e4_row85_col6, #T_f94e4_row85_col7, #T_f94e4_row86_col4, #T_f94e4_row86_col5, #T_f94e4_row86_col6, #T_f94e4_row86_col7, #T_f94e4_row87_col4, #T_f94e4_row87_col5, #T_f94e4_row87_col6, #T_f94e4_row87_col7, #T_f94e4_row88_col4, #T_f94e4_row88_col5, #T_f94e4_row88_col6, #T_f94e4_row88_col7, #T_f94e4_row89_col4, #T_f94e4_row89_col5, #T_f94e4_row89_col6, #T_f94e4_row89_col7, #T_f94e4_row90_col4, #T_f94e4_row90_col5, #T_f94e4_row90_col6, #T_f94e4_row90_col7, #T_f94e4_row91_col4, #T_f94e4_row91_col5, #T_f94e4_row91_col6, #T_f94e4_row91_col7, #T_f94e4_row92_col4, #T_f94e4_row92_col5, #T_f94e4_row92_col6, #T_f94e4_row92_col7, #T_f94e4_row93_col4, #T_f94e4_row93_col5, #T_f94e4_row93_col6, #T_f94e4_row93_col7, #T_f94e4_row94_col4, #T_f94e4_row94_col5, #T_f94e4_row94_col6, #T_f94e4_row94_col7, #T_f94e4_row95_col4, #T_f94e4_row95_col5, #T_f94e4_row95_col6, #T_f94e4_row95_col7, #T_f94e4_row96_col4, #T_f94e4_row96_col5, #T_f94e4_row96_col6, #T_f94e4_row96_col7, #T_f94e4_row97_col4, #T_f94e4_row97_col5, #T_f94e4_row97_col6, #T_f94e4_row97_col7, #T_f94e4_row98_col4, #T_f94e4_row98_col5, #T_f94e4_row98_col6, #T_f94e4_row98_col7, #T_f94e4_row99_col4, #T_f94e4_row99_col5, #T_f94e4_row99_col6, #T_f94e4_row99_col7, #T_f94e4_row100_col4, #T_f94e4_row100_col5, #T_f94e4_row100_col6, #T_f94e4_row100_col7, #T_f94e4_row101_col4, #T_f94e4_row101_col5, #T_f94e4_row101_col6, #T_f94e4_row101_col7, #T_f94e4_row102_col4, #T_f94e4_row102_col5, #T_f94e4_row102_col6, #T_f94e4_row102_col7, #T_f94e4_row103_col4, #T_f94e4_row103_col5, #T_f94e4_row103_col6, #T_f94e4_row103_col7, #T_f94e4_row104_col4, #T_f94e4_row104_col5, #T_f94e4_row104_col6, #T_f94e4_row104_col7, #T_f94e4_row105_col4, #T_f94e4_row105_col5, #T_f94e4_row105_col6, #T_f94e4_row105_col7, #T_f94e4_row106_col4, #T_f94e4_row106_col5, #T_f94e4_row106_col6, #T_f94e4_row106_col7, #T_f94e4_row107_col4, #T_f94e4_row107_col5, #T_f94e4_row107_col6, #T_f94e4_row107_col7, #T_f94e4_row108_col4, #T_f94e4_row108_col5, #T_f94e4_row108_col6, #T_f94e4_row108_col7, #T_f94e4_row109_col4, #T_f94e4_row109_col5, #T_f94e4_row109_col6, #T_f94e4_row109_col7, #T_f94e4_row110_col4, #T_f94e4_row110_col5, #T_f94e4_row110_col6, #T_f94e4_row110_col7, #T_f94e4_row111_col4, #T_f94e4_row111_col5, #T_f94e4_row111_col6, #T_f94e4_row111_col7, #T_f94e4_row112_col4, #T_f94e4_row112_col5, #T_f94e4_row112_col6, #T_f94e4_row112_col7, #T_f94e4_row113_col4, #T_f94e4_row113_col5, #T_f94e4_row113_col6, #T_f94e4_row113_col7, #T_f94e4_row114_col4, #T_f94e4_row114_col5, #T_f94e4_row114_col6, #T_f94e4_row114_col7, #T_f94e4_row115_col4, #T_f94e4_row115_col5, #T_f94e4_row115_col6, #T_f94e4_row115_col7, #T_f94e4_row116_col4, #T_f94e4_row116_col5, #T_f94e4_row116_col6, #T_f94e4_row116_col7, #T_f94e4_row117_col4, #T_f94e4_row117_col5, #T_f94e4_row117_col6, #T_f94e4_row117_col7, #T_f94e4_row118_col4, #T_f94e4_row118_col5, #T_f94e4_row118_col6, #T_f94e4_row118_col7, #T_f94e4_row119_col4, #T_f94e4_row119_col5, #T_f94e4_row119_col6, #T_f94e4_row119_col7, #T_f94e4_row120_col4, #T_f94e4_row120_col5, #T_f94e4_row120_col6, #T_f94e4_row120_col7, #T_f94e4_row121_col4, #T_f94e4_row121_col5, #T_f94e4_row121_col6, #T_f94e4_row121_col7, #T_f94e4_row122_col4, #T_f94e4_row122_col5, #T_f94e4_row122_col6, #T_f94e4_row122_col7, #T_f94e4_row123_col4, #T_f94e4_row123_col5, #T_f94e4_row123_col6, #T_f94e4_row123_col7, #T_f94e4_row124_col4, #T_f94e4_row124_col5, #T_f94e4_row124_col6, #T_f94e4_row124_col7, #T_f94e4_row125_col4, #T_f94e4_row125_col5, #T_f94e4_row125_col6, #T_f94e4_row125_col7, #T_f94e4_row126_col4, #T_f94e4_row126_col5, #T_f94e4_row126_col6, #T_f94e4_row126_col7, #T_f94e4_row127_col4, #T_f94e4_row127_col5, #T_f94e4_row127_col6, #T_f94e4_row127_col7 {\n",
       "  text-align: right;\n",
       "}\n",
       "</style>\n",
       "<table id=\"T_f94e4\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr>\n",
       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_f94e4_level0_col0\" class=\"col_heading level0 col0\" >datablock</th>\n",
       "      <th id=\"T_f94e4_level0_col1\" class=\"col_heading level0 col1\" >category</th>\n",
       "      <th id=\"T_f94e4_level0_col2\" class=\"col_heading level0 col2\" >entry</th>\n",
       "      <th id=\"T_f94e4_level0_col3\" class=\"col_heading level0 col3\" >parameter</th>\n",
       "      <th id=\"T_f94e4_level0_col4\" class=\"col_heading level0 col4\" >value</th>\n",
       "      <th id=\"T_f94e4_level0_col5\" class=\"col_heading level0 col5\" >uncertainty</th>\n",
       "      <th id=\"T_f94e4_level0_col6\" class=\"col_heading level0 col6\" >min</th>\n",
       "      <th id=\"T_f94e4_level0_col7\" class=\"col_heading level0 col7\" >max</th>\n",
       "      <th id=\"T_f94e4_level0_col8\" class=\"col_heading level0 col8\" >units</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_f94e4_row0_col0\" class=\"data row0 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row0_col1\" class=\"data row0 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row0_col2\" class=\"data row0 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row0_col3\" class=\"data row0 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row0_col4\" class=\"data row0 col4\" >0.20436</td>\n",
       "      <td id=\"T_f94e4_row0_col5\" class=\"data row0 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row0_col6\" class=\"data row0 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row0_col7\" class=\"data row0 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row0_col8\" class=\"data row0 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
       "      <td id=\"T_f94e4_row1_col0\" class=\"data row1 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row1_col1\" class=\"data row1 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row1_col2\" class=\"data row1 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row1_col3\" class=\"data row1 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row1_col4\" class=\"data row1 col4\" >0.34685</td>\n",
       "      <td id=\"T_f94e4_row1_col5\" class=\"data row1 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row1_col6\" class=\"data row1 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row1_col7\" class=\"data row1 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row1_col8\" class=\"data row1 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_f94e4_row2_col0\" class=\"data row2 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row2_col1\" class=\"data row2 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row2_col2\" class=\"data row2 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row2_col3\" class=\"data row2 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row2_col4\" class=\"data row2 col4\" >0.34817</td>\n",
       "      <td id=\"T_f94e4_row2_col5\" class=\"data row2 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row2_col6\" class=\"data row2 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row2_col7\" class=\"data row2 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row2_col8\" class=\"data row2 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_f94e4_row3_col0\" class=\"data row3 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row3_col1\" class=\"data row3 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row3_col2\" class=\"data row3 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row3_col3\" class=\"data row3 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row3_col4\" class=\"data row3 col4\" >0.31806</td>\n",
       "      <td id=\"T_f94e4_row3_col5\" class=\"data row3 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row3_col6\" class=\"data row3 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row3_col7\" class=\"data row3 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row3_col8\" class=\"data row3 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_f94e4_row4_col0\" class=\"data row4 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row4_col1\" class=\"data row4 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row4_col2\" class=\"data row4 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row4_col3\" class=\"data row4 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row4_col4\" class=\"data row4 col4\" >0.24136</td>\n",
       "      <td id=\"T_f94e4_row4_col5\" class=\"data row4 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row4_col6\" class=\"data row4 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row4_col7\" class=\"data row4 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row4_col8\" class=\"data row4 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_f94e4_row5_col0\" class=\"data row5 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row5_col1\" class=\"data row5 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row5_col2\" class=\"data row5 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row5_col3\" class=\"data row5 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row5_col4\" class=\"data row5 col4\" >0.35209</td>\n",
       "      <td id=\"T_f94e4_row5_col5\" class=\"data row5 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row5_col6\" class=\"data row5 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row5_col7\" class=\"data row5 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row5_col8\" class=\"data row5 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_f94e4_row6_col0\" class=\"data row6 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row6_col1\" class=\"data row6 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row6_col2\" class=\"data row6 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row6_col3\" class=\"data row6 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row6_col4\" class=\"data row6 col4\" >0.93958</td>\n",
       "      <td id=\"T_f94e4_row6_col5\" class=\"data row6 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row6_col6\" class=\"data row6 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row6_col7\" class=\"data row6 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row6_col8\" class=\"data row6 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_f94e4_row7_col0\" class=\"data row7 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row7_col1\" class=\"data row7 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row7_col2\" class=\"data row7 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row7_col3\" class=\"data row7 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row7_col4\" class=\"data row7 col4\" >0.33809</td>\n",
       "      <td id=\"T_f94e4_row7_col5\" class=\"data row7 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row7_col6\" class=\"data row7 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row7_col7\" class=\"data row7 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row7_col8\" class=\"data row7 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row8\" class=\"row_heading level0 row8\" >9</th>\n",
       "      <td id=\"T_f94e4_row8_col0\" class=\"data row8 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row8_col1\" class=\"data row8 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row8_col2\" class=\"data row8 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row8_col3\" class=\"data row8 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row8_col4\" class=\"data row8 col4\" >0.29279</td>\n",
       "      <td id=\"T_f94e4_row8_col5\" class=\"data row8 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row8_col6\" class=\"data row8 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row8_col7\" class=\"data row8 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row8_col8\" class=\"data row8 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row9\" class=\"row_heading level0 row9\" >10</th>\n",
       "      <td id=\"T_f94e4_row9_col0\" class=\"data row9 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row9_col1\" class=\"data row9 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row9_col2\" class=\"data row9 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row9_col3\" class=\"data row9 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row9_col4\" class=\"data row9 col4\" >0.22478</td>\n",
       "      <td id=\"T_f94e4_row9_col5\" class=\"data row9 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row9_col6\" class=\"data row9 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row9_col7\" class=\"data row9 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row9_col8\" class=\"data row9 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_f94e4_row10_col0\" class=\"data row10 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row10_col1\" class=\"data row10 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row10_col2\" class=\"data row10 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row10_col3\" class=\"data row10 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row10_col4\" class=\"data row10 col4\" >0.40927</td>\n",
       "      <td id=\"T_f94e4_row10_col5\" class=\"data row10 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row10_col6\" class=\"data row10 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row10_col7\" class=\"data row10 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row10_col8\" class=\"data row10 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_f94e4_row11_col0\" class=\"data row11 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row11_col1\" class=\"data row11 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row11_col2\" class=\"data row11 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row11_col3\" class=\"data row11 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row11_col4\" class=\"data row11 col4\" >0.50709</td>\n",
       "      <td id=\"T_f94e4_row11_col5\" class=\"data row11 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row11_col6\" class=\"data row11 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row11_col7\" class=\"data row11 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row11_col8\" class=\"data row11 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_f94e4_row12_col0\" class=\"data row12 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row12_col1\" class=\"data row12 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row12_col2\" class=\"data row12 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row12_col3\" class=\"data row12 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row12_col4\" class=\"data row12 col4\" >0.26375</td>\n",
       "      <td id=\"T_f94e4_row12_col5\" class=\"data row12 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row12_col6\" class=\"data row12 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row12_col7\" class=\"data row12 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row12_col8\" class=\"data row12 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
       "      <td id=\"T_f94e4_row13_col0\" class=\"data row13 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row13_col1\" class=\"data row13 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row13_col2\" class=\"data row13 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row13_col3\" class=\"data row13 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row13_col4\" class=\"data row13 col4\" >0.62726</td>\n",
       "      <td id=\"T_f94e4_row13_col5\" class=\"data row13 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row13_col6\" class=\"data row13 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row13_col7\" class=\"data row13 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row13_col8\" class=\"data row13 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_f94e4_row14_col0\" class=\"data row14 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row14_col1\" class=\"data row14 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row14_col2\" class=\"data row14 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row14_col3\" class=\"data row14 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row14_col4\" class=\"data row14 col4\" >0.33259</td>\n",
       "      <td id=\"T_f94e4_row14_col5\" class=\"data row14 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row14_col6\" class=\"data row14 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row14_col7\" class=\"data row14 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row14_col8\" class=\"data row14 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_f94e4_row15_col0\" class=\"data row15 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row15_col1\" class=\"data row15 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row15_col2\" class=\"data row15 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row15_col3\" class=\"data row15 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row15_col4\" class=\"data row15 col4\" >0.13636</td>\n",
       "      <td id=\"T_f94e4_row15_col5\" class=\"data row15 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row15_col6\" class=\"data row15 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row15_col7\" class=\"data row15 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row15_col8\" class=\"data row15 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_f94e4_row16_col0\" class=\"data row16 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row16_col1\" class=\"data row16 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row16_col2\" class=\"data row16 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row16_col3\" class=\"data row16 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row16_col4\" class=\"data row16 col4\" >0.58442</td>\n",
       "      <td id=\"T_f94e4_row16_col5\" class=\"data row16 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row16_col6\" class=\"data row16 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row16_col7\" class=\"data row16 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row16_col8\" class=\"data row16 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_f94e4_row17_col0\" class=\"data row17 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row17_col1\" class=\"data row17 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row17_col2\" class=\"data row17 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row17_col3\" class=\"data row17 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row17_col4\" class=\"data row17 col4\" >0.41594</td>\n",
       "      <td id=\"T_f94e4_row17_col5\" class=\"data row17 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row17_col6\" class=\"data row17 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row17_col7\" class=\"data row17 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row17_col8\" class=\"data row17 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_f94e4_row18_col0\" class=\"data row18 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row18_col1\" class=\"data row18 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row18_col2\" class=\"data row18 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row18_col3\" class=\"data row18 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row18_col4\" class=\"data row18 col4\" >0.18740</td>\n",
       "      <td id=\"T_f94e4_row18_col5\" class=\"data row18 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row18_col6\" class=\"data row18 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row18_col7\" class=\"data row18 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row18_col8\" class=\"data row18 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_f94e4_row19_col0\" class=\"data row19 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row19_col1\" class=\"data row19 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row19_col2\" class=\"data row19 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row19_col3\" class=\"data row19 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row19_col4\" class=\"data row19 col4\" >0.71402</td>\n",
       "      <td id=\"T_f94e4_row19_col5\" class=\"data row19 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row19_col6\" class=\"data row19 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row19_col7\" class=\"data row19 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row19_col8\" class=\"data row19 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_f94e4_row20_col0\" class=\"data row20 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row20_col1\" class=\"data row20 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row20_col2\" class=\"data row20 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row20_col3\" class=\"data row20 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row20_col4\" class=\"data row20 col4\" >0.30784</td>\n",
       "      <td id=\"T_f94e4_row20_col5\" class=\"data row20 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row20_col6\" class=\"data row20 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row20_col7\" class=\"data row20 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row20_col8\" class=\"data row20 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_f94e4_row21_col0\" class=\"data row21 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row21_col1\" class=\"data row21 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row21_col2\" class=\"data row21 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row21_col3\" class=\"data row21 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row21_col4\" class=\"data row21 col4\" >0.43207</td>\n",
       "      <td id=\"T_f94e4_row21_col5\" class=\"data row21 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row21_col6\" class=\"data row21 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row21_col7\" class=\"data row21 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row21_col8\" class=\"data row21 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_f94e4_row22_col0\" class=\"data row22 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row22_col1\" class=\"data row22 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row22_col2\" class=\"data row22 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row22_col3\" class=\"data row22 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row22_col4\" class=\"data row22 col4\" >0.62553</td>\n",
       "      <td id=\"T_f94e4_row22_col5\" class=\"data row22 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row22_col6\" class=\"data row22 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row22_col7\" class=\"data row22 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row22_col8\" class=\"data row22 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_f94e4_row23_col0\" class=\"data row23 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row23_col1\" class=\"data row23 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row23_col2\" class=\"data row23 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row23_col3\" class=\"data row23 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row23_col4\" class=\"data row23 col4\" >0.34824</td>\n",
       "      <td id=\"T_f94e4_row23_col5\" class=\"data row23 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row23_col6\" class=\"data row23 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row23_col7\" class=\"data row23 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row23_col8\" class=\"data row23 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_f94e4_row24_col0\" class=\"data row24 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row24_col1\" class=\"data row24 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row24_col2\" class=\"data row24 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row24_col3\" class=\"data row24 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row24_col4\" class=\"data row24 col4\" >0.34787</td>\n",
       "      <td id=\"T_f94e4_row24_col5\" class=\"data row24 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row24_col6\" class=\"data row24 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row24_col7\" class=\"data row24 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row24_col8\" class=\"data row24 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_f94e4_row25_col0\" class=\"data row25 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row25_col1\" class=\"data row25 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row25_col2\" class=\"data row25 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row25_col3\" class=\"data row25 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row25_col4\" class=\"data row25 col4\" >0.44016</td>\n",
       "      <td id=\"T_f94e4_row25_col5\" class=\"data row25 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row25_col6\" class=\"data row25 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row25_col7\" class=\"data row25 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row25_col8\" class=\"data row25 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_f94e4_row26_col0\" class=\"data row26 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row26_col1\" class=\"data row26 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row26_col2\" class=\"data row26 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row26_col3\" class=\"data row26 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row26_col4\" class=\"data row26 col4\" >0.20245</td>\n",
       "      <td id=\"T_f94e4_row26_col5\" class=\"data row26 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row26_col6\" class=\"data row26 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row26_col7\" class=\"data row26 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row26_col8\" class=\"data row26 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_f94e4_row27_col0\" class=\"data row27 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row27_col1\" class=\"data row27 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row27_col2\" class=\"data row27 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row27_col3\" class=\"data row27 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row27_col4\" class=\"data row27 col4\" >0.54661</td>\n",
       "      <td id=\"T_f94e4_row27_col5\" class=\"data row27 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row27_col6\" class=\"data row27 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row27_col7\" class=\"data row27 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row27_col8\" class=\"data row27 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_f94e4_row28_col0\" class=\"data row28 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row28_col1\" class=\"data row28 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row28_col2\" class=\"data row28 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row28_col3\" class=\"data row28 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row28_col4\" class=\"data row28 col4\" >0.43411</td>\n",
       "      <td id=\"T_f94e4_row28_col5\" class=\"data row28 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row28_col6\" class=\"data row28 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row28_col7\" class=\"data row28 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row28_col8\" class=\"data row28 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_f94e4_row29_col0\" class=\"data row29 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row29_col1\" class=\"data row29 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row29_col2\" class=\"data row29 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row29_col3\" class=\"data row29 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row29_col4\" class=\"data row29 col4\" >0.24035</td>\n",
       "      <td id=\"T_f94e4_row29_col5\" class=\"data row29 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row29_col6\" class=\"data row29 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row29_col7\" class=\"data row29 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row29_col8\" class=\"data row29 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_f94e4_row30_col0\" class=\"data row30 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row30_col1\" class=\"data row30 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row30_col2\" class=\"data row30 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row30_col3\" class=\"data row30 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row30_col4\" class=\"data row30 col4\" >0.32640</td>\n",
       "      <td id=\"T_f94e4_row30_col5\" class=\"data row30 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row30_col6\" class=\"data row30 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row30_col7\" class=\"data row30 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row30_col8\" class=\"data row30 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_f94e4_row31_col0\" class=\"data row31 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row31_col1\" class=\"data row31 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row31_col2\" class=\"data row31 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row31_col3\" class=\"data row31 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row31_col4\" class=\"data row31 col4\" >0.37737</td>\n",
       "      <td id=\"T_f94e4_row31_col5\" class=\"data row31 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row31_col6\" class=\"data row31 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row31_col7\" class=\"data row31 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row31_col8\" class=\"data row31 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_f94e4_row32_col0\" class=\"data row32 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row32_col1\" class=\"data row32 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row32_col2\" class=\"data row32 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row32_col3\" class=\"data row32 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row32_col4\" class=\"data row32 col4\" >0.08507</td>\n",
       "      <td id=\"T_f94e4_row32_col5\" class=\"data row32 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row32_col6\" class=\"data row32 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row32_col7\" class=\"data row32 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row32_col8\" class=\"data row32 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_f94e4_row33_col0\" class=\"data row33 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row33_col1\" class=\"data row33 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row33_col2\" class=\"data row33 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row33_col3\" class=\"data row33 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row33_col4\" class=\"data row33 col4\" >0.19488</td>\n",
       "      <td id=\"T_f94e4_row33_col5\" class=\"data row33 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row33_col6\" class=\"data row33 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row33_col7\" class=\"data row33 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row33_col8\" class=\"data row33 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_f94e4_row34_col0\" class=\"data row34 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row34_col1\" class=\"data row34 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row34_col2\" class=\"data row34 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row34_col3\" class=\"data row34 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row34_col4\" class=\"data row34 col4\" >0.55477</td>\n",
       "      <td id=\"T_f94e4_row34_col5\" class=\"data row34 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row34_col6\" class=\"data row34 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row34_col7\" class=\"data row34 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row34_col8\" class=\"data row34 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_f94e4_row35_col0\" class=\"data row35 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row35_col1\" class=\"data row35 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row35_col2\" class=\"data row35 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row35_col3\" class=\"data row35 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row35_col4\" class=\"data row35 col4\" >0.17858</td>\n",
       "      <td id=\"T_f94e4_row35_col5\" class=\"data row35 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row35_col6\" class=\"data row35 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row35_col7\" class=\"data row35 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row35_col8\" class=\"data row35 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_f94e4_row36_col0\" class=\"data row36 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row36_col1\" class=\"data row36 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row36_col2\" class=\"data row36 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row36_col3\" class=\"data row36 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row36_col4\" class=\"data row36 col4\" >0.27217</td>\n",
       "      <td id=\"T_f94e4_row36_col5\" class=\"data row36 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row36_col6\" class=\"data row36 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row36_col7\" class=\"data row36 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row36_col8\" class=\"data row36 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row37\" class=\"row_heading level0 row37\" >38</th>\n",
       "      <td id=\"T_f94e4_row37_col0\" class=\"data row37 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row37_col1\" class=\"data row37 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row37_col2\" class=\"data row37 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row37_col3\" class=\"data row37 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row37_col4\" class=\"data row37 col4\" >0.59751</td>\n",
       "      <td id=\"T_f94e4_row37_col5\" class=\"data row37 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row37_col6\" class=\"data row37 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row37_col7\" class=\"data row37 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row37_col8\" class=\"data row37 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row38\" class=\"row_heading level0 row38\" >39</th>\n",
       "      <td id=\"T_f94e4_row38_col0\" class=\"data row38 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row38_col1\" class=\"data row38 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row38_col2\" class=\"data row38 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row38_col3\" class=\"data row38 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row38_col4\" class=\"data row38 col4\" >0.07371</td>\n",
       "      <td id=\"T_f94e4_row38_col5\" class=\"data row38 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row38_col6\" class=\"data row38 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row38_col7\" class=\"data row38 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row38_col8\" class=\"data row38 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row39\" class=\"row_heading level0 row39\" >40</th>\n",
       "      <td id=\"T_f94e4_row39_col0\" class=\"data row39 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row39_col1\" class=\"data row39 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row39_col2\" class=\"data row39 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row39_col3\" class=\"data row39 col3\" >fract_x</td>\n",
       "      <td id=\"T_f94e4_row39_col4\" class=\"data row39 col4\" >0.99978</td>\n",
       "      <td id=\"T_f94e4_row39_col5\" class=\"data row39 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row39_col6\" class=\"data row39 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row39_col7\" class=\"data row39 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row39_col8\" class=\"data row39 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row40\" class=\"row_heading level0 row40\" >41</th>\n",
       "      <td id=\"T_f94e4_row40_col0\" class=\"data row40 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row40_col1\" class=\"data row40 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row40_col2\" class=\"data row40 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row40_col3\" class=\"data row40 col3\" >fract_y</td>\n",
       "      <td id=\"T_f94e4_row40_col4\" class=\"data row40 col4\" >0.55443</td>\n",
       "      <td id=\"T_f94e4_row40_col5\" class=\"data row40 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row40_col6\" class=\"data row40 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row40_col7\" class=\"data row40 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row40_col8\" class=\"data row40 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row41\" class=\"row_heading level0 row41\" >42</th>\n",
       "      <td id=\"T_f94e4_row41_col0\" class=\"data row41 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row41_col1\" class=\"data row41 col1\" >atom_site</td>\n",
       "      <td id=\"T_f94e4_row41_col2\" class=\"data row41 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row41_col3\" class=\"data row41 col3\" >fract_z</td>\n",
       "      <td id=\"T_f94e4_row41_col4\" class=\"data row41 col4\" >0.16674</td>\n",
       "      <td id=\"T_f94e4_row41_col5\" class=\"data row41 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row41_col6\" class=\"data row41 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row41_col7\" class=\"data row41 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row41_col8\" class=\"data row41 col8\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row42\" class=\"row_heading level0 row42\" >43</th>\n",
       "      <td id=\"T_f94e4_row42_col0\" class=\"data row42 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row42_col1\" class=\"data row42 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row42_col2\" class=\"data row42 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row42_col3\" class=\"data row42 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row42_col4\" class=\"data row42 col4\" >0.01446</td>\n",
       "      <td id=\"T_f94e4_row42_col5\" class=\"data row42 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row42_col6\" class=\"data row42 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row42_col7\" class=\"data row42 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row42_col8\" class=\"data row42 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row43\" class=\"row_heading level0 row43\" >44</th>\n",
       "      <td id=\"T_f94e4_row43_col0\" class=\"data row43 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row43_col1\" class=\"data row43 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row43_col2\" class=\"data row43 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row43_col3\" class=\"data row43 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row43_col4\" class=\"data row43 col4\" >0.01446</td>\n",
       "      <td id=\"T_f94e4_row43_col5\" class=\"data row43 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row43_col6\" class=\"data row43 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row43_col7\" class=\"data row43 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row43_col8\" class=\"data row43 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row44\" class=\"row_heading level0 row44\" >45</th>\n",
       "      <td id=\"T_f94e4_row44_col0\" class=\"data row44 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row44_col1\" class=\"data row44 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row44_col2\" class=\"data row44 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row44_col3\" class=\"data row44 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row44_col4\" class=\"data row44 col4\" >0.01446</td>\n",
       "      <td id=\"T_f94e4_row44_col5\" class=\"data row44 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row44_col6\" class=\"data row44 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row44_col7\" class=\"data row44 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row44_col8\" class=\"data row44 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row45\" class=\"row_heading level0 row45\" >46</th>\n",
       "      <td id=\"T_f94e4_row45_col0\" class=\"data row45 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row45_col1\" class=\"data row45 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row45_col2\" class=\"data row45 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row45_col3\" class=\"data row45 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row45_col4\" class=\"data row45 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row45_col5\" class=\"data row45 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row45_col6\" class=\"data row45 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row45_col7\" class=\"data row45 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row45_col8\" class=\"data row45 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row46\" class=\"row_heading level0 row46\" >47</th>\n",
       "      <td id=\"T_f94e4_row46_col0\" class=\"data row46 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row46_col1\" class=\"data row46 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row46_col2\" class=\"data row46 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row46_col3\" class=\"data row46 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row46_col4\" class=\"data row46 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row46_col5\" class=\"data row46 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row46_col6\" class=\"data row46 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row46_col7\" class=\"data row46 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row46_col8\" class=\"data row46 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row47\" class=\"row_heading level0 row47\" >48</th>\n",
       "      <td id=\"T_f94e4_row47_col0\" class=\"data row47 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row47_col1\" class=\"data row47 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row47_col2\" class=\"data row47 col2\" >S1</td>\n",
       "      <td id=\"T_f94e4_row47_col3\" class=\"data row47 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row47_col4\" class=\"data row47 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row47_col5\" class=\"data row47 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row47_col6\" class=\"data row47 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row47_col7\" class=\"data row47 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row47_col8\" class=\"data row47 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row48\" class=\"row_heading level0 row48\" >49</th>\n",
       "      <td id=\"T_f94e4_row48_col0\" class=\"data row48 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row48_col1\" class=\"data row48 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row48_col2\" class=\"data row48 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row48_col3\" class=\"data row48 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row48_col4\" class=\"data row48 col4\" >0.03535</td>\n",
       "      <td id=\"T_f94e4_row48_col5\" class=\"data row48 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row48_col6\" class=\"data row48 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row48_col7\" class=\"data row48 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row48_col8\" class=\"data row48 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row49\" class=\"row_heading level0 row49\" >50</th>\n",
       "      <td id=\"T_f94e4_row49_col0\" class=\"data row49 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row49_col1\" class=\"data row49 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row49_col2\" class=\"data row49 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row49_col3\" class=\"data row49 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row49_col4\" class=\"data row49 col4\" >0.03535</td>\n",
       "      <td id=\"T_f94e4_row49_col5\" class=\"data row49 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row49_col6\" class=\"data row49 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row49_col7\" class=\"data row49 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row49_col8\" class=\"data row49 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row50\" class=\"row_heading level0 row50\" >51</th>\n",
       "      <td id=\"T_f94e4_row50_col0\" class=\"data row50 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row50_col1\" class=\"data row50 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row50_col2\" class=\"data row50 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row50_col3\" class=\"data row50 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row50_col4\" class=\"data row50 col4\" >0.03535</td>\n",
       "      <td id=\"T_f94e4_row50_col5\" class=\"data row50 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row50_col6\" class=\"data row50 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row50_col7\" class=\"data row50 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row50_col8\" class=\"data row50 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row51\" class=\"row_heading level0 row51\" >52</th>\n",
       "      <td id=\"T_f94e4_row51_col0\" class=\"data row51 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row51_col1\" class=\"data row51 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row51_col2\" class=\"data row51 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row51_col3\" class=\"data row51 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row51_col4\" class=\"data row51 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row51_col5\" class=\"data row51 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row51_col6\" class=\"data row51 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row51_col7\" class=\"data row51 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row51_col8\" class=\"data row51 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row52\" class=\"row_heading level0 row52\" >53</th>\n",
       "      <td id=\"T_f94e4_row52_col0\" class=\"data row52 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row52_col1\" class=\"data row52 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row52_col2\" class=\"data row52 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row52_col3\" class=\"data row52 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row52_col4\" class=\"data row52 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row52_col5\" class=\"data row52 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row52_col6\" class=\"data row52 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row52_col7\" class=\"data row52 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row52_col8\" class=\"data row52 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row53\" class=\"row_heading level0 row53\" >54</th>\n",
       "      <td id=\"T_f94e4_row53_col0\" class=\"data row53 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row53_col1\" class=\"data row53 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row53_col2\" class=\"data row53 col2\" >O1</td>\n",
       "      <td id=\"T_f94e4_row53_col3\" class=\"data row53 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row53_col4\" class=\"data row53 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row53_col5\" class=\"data row53 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row53_col6\" class=\"data row53 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row53_col7\" class=\"data row53 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row53_col8\" class=\"data row53 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row54\" class=\"row_heading level0 row54\" >55</th>\n",
       "      <td id=\"T_f94e4_row54_col0\" class=\"data row54 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row54_col1\" class=\"data row54 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row54_col2\" class=\"data row54 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row54_col3\" class=\"data row54 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row54_col4\" class=\"data row54 col4\" >0.04730</td>\n",
       "      <td id=\"T_f94e4_row54_col5\" class=\"data row54 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row54_col6\" class=\"data row54 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row54_col7\" class=\"data row54 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row54_col8\" class=\"data row54 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row55\" class=\"row_heading level0 row55\" >56</th>\n",
       "      <td id=\"T_f94e4_row55_col0\" class=\"data row55 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row55_col1\" class=\"data row55 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row55_col2\" class=\"data row55 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row55_col3\" class=\"data row55 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row55_col4\" class=\"data row55 col4\" >0.04730</td>\n",
       "      <td id=\"T_f94e4_row55_col5\" class=\"data row55 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row55_col6\" class=\"data row55 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row55_col7\" class=\"data row55 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row55_col8\" class=\"data row55 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row56\" class=\"row_heading level0 row56\" >57</th>\n",
       "      <td id=\"T_f94e4_row56_col0\" class=\"data row56 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row56_col1\" class=\"data row56 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row56_col2\" class=\"data row56 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row56_col3\" class=\"data row56 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row56_col4\" class=\"data row56 col4\" >0.04730</td>\n",
       "      <td id=\"T_f94e4_row56_col5\" class=\"data row56 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row56_col6\" class=\"data row56 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row56_col7\" class=\"data row56 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row56_col8\" class=\"data row56 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row57\" class=\"row_heading level0 row57\" >58</th>\n",
       "      <td id=\"T_f94e4_row57_col0\" class=\"data row57 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row57_col1\" class=\"data row57 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row57_col2\" class=\"data row57 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row57_col3\" class=\"data row57 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row57_col4\" class=\"data row57 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row57_col5\" class=\"data row57 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row57_col6\" class=\"data row57 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row57_col7\" class=\"data row57 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row57_col8\" class=\"data row57 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row58\" class=\"row_heading level0 row58\" >59</th>\n",
       "      <td id=\"T_f94e4_row58_col0\" class=\"data row58 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row58_col1\" class=\"data row58 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row58_col2\" class=\"data row58 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row58_col3\" class=\"data row58 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row58_col4\" class=\"data row58 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row58_col5\" class=\"data row58 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row58_col6\" class=\"data row58 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row58_col7\" class=\"data row58 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row58_col8\" class=\"data row58 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row59\" class=\"row_heading level0 row59\" >60</th>\n",
       "      <td id=\"T_f94e4_row59_col0\" class=\"data row59 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row59_col1\" class=\"data row59 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row59_col2\" class=\"data row59 col2\" >O2</td>\n",
       "      <td id=\"T_f94e4_row59_col3\" class=\"data row59 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row59_col4\" class=\"data row59 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row59_col5\" class=\"data row59 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row59_col6\" class=\"data row59 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row59_col7\" class=\"data row59 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row59_col8\" class=\"data row59 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row60\" class=\"row_heading level0 row60\" >61</th>\n",
       "      <td id=\"T_f94e4_row60_col0\" class=\"data row60 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row60_col1\" class=\"data row60 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row60_col2\" class=\"data row60 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row60_col3\" class=\"data row60 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row60_col4\" class=\"data row60 col4\" >0.02717</td>\n",
       "      <td id=\"T_f94e4_row60_col5\" class=\"data row60 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row60_col6\" class=\"data row60 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row60_col7\" class=\"data row60 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row60_col8\" class=\"data row60 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row61\" class=\"row_heading level0 row61\" >62</th>\n",
       "      <td id=\"T_f94e4_row61_col0\" class=\"data row61 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row61_col1\" class=\"data row61 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row61_col2\" class=\"data row61 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row61_col3\" class=\"data row61 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row61_col4\" class=\"data row61 col4\" >0.02717</td>\n",
       "      <td id=\"T_f94e4_row61_col5\" class=\"data row61 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row61_col6\" class=\"data row61 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row61_col7\" class=\"data row61 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row61_col8\" class=\"data row61 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row62\" class=\"row_heading level0 row62\" >63</th>\n",
       "      <td id=\"T_f94e4_row62_col0\" class=\"data row62 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row62_col1\" class=\"data row62 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row62_col2\" class=\"data row62 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row62_col3\" class=\"data row62 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row62_col4\" class=\"data row62 col4\" >0.02717</td>\n",
       "      <td id=\"T_f94e4_row62_col5\" class=\"data row62 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row62_col6\" class=\"data row62 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row62_col7\" class=\"data row62 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row62_col8\" class=\"data row62 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row63\" class=\"row_heading level0 row63\" >64</th>\n",
       "      <td id=\"T_f94e4_row63_col0\" class=\"data row63 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row63_col1\" class=\"data row63 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row63_col2\" class=\"data row63 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row63_col3\" class=\"data row63 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row63_col4\" class=\"data row63 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row63_col5\" class=\"data row63 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row63_col6\" class=\"data row63 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row63_col7\" class=\"data row63 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row63_col8\" class=\"data row63 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row64\" class=\"row_heading level0 row64\" >65</th>\n",
       "      <td id=\"T_f94e4_row64_col0\" class=\"data row64 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row64_col1\" class=\"data row64 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row64_col2\" class=\"data row64 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row64_col3\" class=\"data row64 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row64_col4\" class=\"data row64 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row64_col5\" class=\"data row64 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row64_col6\" class=\"data row64 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row64_col7\" class=\"data row64 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row64_col8\" class=\"data row64 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row65\" class=\"row_heading level0 row65\" >66</th>\n",
       "      <td id=\"T_f94e4_row65_col0\" class=\"data row65 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row65_col1\" class=\"data row65 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row65_col2\" class=\"data row65 col2\" >O3</td>\n",
       "      <td id=\"T_f94e4_row65_col3\" class=\"data row65 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row65_col4\" class=\"data row65 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row65_col5\" class=\"data row65 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row65_col6\" class=\"data row65 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row65_col7\" class=\"data row65 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row65_col8\" class=\"data row65 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row66\" class=\"row_heading level0 row66\" >67</th>\n",
       "      <td id=\"T_f94e4_row66_col0\" class=\"data row66 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row66_col1\" class=\"data row66 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row66_col2\" class=\"data row66 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row66_col3\" class=\"data row66 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row66_col4\" class=\"data row66 col4\" >0.02714</td>\n",
       "      <td id=\"T_f94e4_row66_col5\" class=\"data row66 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row66_col6\" class=\"data row66 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row66_col7\" class=\"data row66 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row66_col8\" class=\"data row66 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row67\" class=\"row_heading level0 row67\" >68</th>\n",
       "      <td id=\"T_f94e4_row67_col0\" class=\"data row67 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row67_col1\" class=\"data row67 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row67_col2\" class=\"data row67 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row67_col3\" class=\"data row67 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row67_col4\" class=\"data row67 col4\" >0.02714</td>\n",
       "      <td id=\"T_f94e4_row67_col5\" class=\"data row67 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row67_col6\" class=\"data row67 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row67_col7\" class=\"data row67 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row67_col8\" class=\"data row67 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row68\" class=\"row_heading level0 row68\" >69</th>\n",
       "      <td id=\"T_f94e4_row68_col0\" class=\"data row68 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row68_col1\" class=\"data row68 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row68_col2\" class=\"data row68 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row68_col3\" class=\"data row68 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row68_col4\" class=\"data row68 col4\" >0.02714</td>\n",
       "      <td id=\"T_f94e4_row68_col5\" class=\"data row68 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row68_col6\" class=\"data row68 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row68_col7\" class=\"data row68 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row68_col8\" class=\"data row68 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row69\" class=\"row_heading level0 row69\" >70</th>\n",
       "      <td id=\"T_f94e4_row69_col0\" class=\"data row69 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row69_col1\" class=\"data row69 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row69_col2\" class=\"data row69 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row69_col3\" class=\"data row69 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row69_col4\" class=\"data row69 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row69_col5\" class=\"data row69 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row69_col6\" class=\"data row69 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row69_col7\" class=\"data row69 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row69_col8\" class=\"data row69 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row70\" class=\"row_heading level0 row70\" >71</th>\n",
       "      <td id=\"T_f94e4_row70_col0\" class=\"data row70 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row70_col1\" class=\"data row70 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row70_col2\" class=\"data row70 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row70_col3\" class=\"data row70 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row70_col4\" class=\"data row70 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row70_col5\" class=\"data row70 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row70_col6\" class=\"data row70 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row70_col7\" class=\"data row70 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row70_col8\" class=\"data row70 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row71\" class=\"row_heading level0 row71\" >72</th>\n",
       "      <td id=\"T_f94e4_row71_col0\" class=\"data row71 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row71_col1\" class=\"data row71 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row71_col2\" class=\"data row71 col2\" >N1</td>\n",
       "      <td id=\"T_f94e4_row71_col3\" class=\"data row71 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row71_col4\" class=\"data row71 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row71_col5\" class=\"data row71 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row71_col6\" class=\"data row71 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row71_col7\" class=\"data row71 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row71_col8\" class=\"data row71 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row72\" class=\"row_heading level0 row72\" >73</th>\n",
       "      <td id=\"T_f94e4_row72_col0\" class=\"data row72 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row72_col1\" class=\"data row72 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row72_col2\" class=\"data row72 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row72_col3\" class=\"data row72 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row72_col4\" class=\"data row72 col4\" >0.03164</td>\n",
       "      <td id=\"T_f94e4_row72_col5\" class=\"data row72 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row72_col6\" class=\"data row72 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row72_col7\" class=\"data row72 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row72_col8\" class=\"data row72 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row73\" class=\"row_heading level0 row73\" >74</th>\n",
       "      <td id=\"T_f94e4_row73_col0\" class=\"data row73 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row73_col1\" class=\"data row73 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row73_col2\" class=\"data row73 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row73_col3\" class=\"data row73 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row73_col4\" class=\"data row73 col4\" >0.03164</td>\n",
       "      <td id=\"T_f94e4_row73_col5\" class=\"data row73 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row73_col6\" class=\"data row73 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row73_col7\" class=\"data row73 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row73_col8\" class=\"data row73 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row74\" class=\"row_heading level0 row74\" >75</th>\n",
       "      <td id=\"T_f94e4_row74_col0\" class=\"data row74 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row74_col1\" class=\"data row74 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row74_col2\" class=\"data row74 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row74_col3\" class=\"data row74 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row74_col4\" class=\"data row74 col4\" >0.03164</td>\n",
       "      <td id=\"T_f94e4_row74_col5\" class=\"data row74 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row74_col6\" class=\"data row74 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row74_col7\" class=\"data row74 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row74_col8\" class=\"data row74 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row75\" class=\"row_heading level0 row75\" >76</th>\n",
       "      <td id=\"T_f94e4_row75_col0\" class=\"data row75 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row75_col1\" class=\"data row75 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row75_col2\" class=\"data row75 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row75_col3\" class=\"data row75 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row75_col4\" class=\"data row75 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row75_col5\" class=\"data row75 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row75_col6\" class=\"data row75 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row75_col7\" class=\"data row75 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row75_col8\" class=\"data row75 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row76\" class=\"row_heading level0 row76\" >77</th>\n",
       "      <td id=\"T_f94e4_row76_col0\" class=\"data row76 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row76_col1\" class=\"data row76 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row76_col2\" class=\"data row76 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row76_col3\" class=\"data row76 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row76_col4\" class=\"data row76 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row76_col5\" class=\"data row76 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row76_col6\" class=\"data row76 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row76_col7\" class=\"data row76 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row76_col8\" class=\"data row76 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row77\" class=\"row_heading level0 row77\" >78</th>\n",
       "      <td id=\"T_f94e4_row77_col0\" class=\"data row77 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row77_col1\" class=\"data row77 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row77_col2\" class=\"data row77 col2\" >H1</td>\n",
       "      <td id=\"T_f94e4_row77_col3\" class=\"data row77 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row77_col4\" class=\"data row77 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row77_col5\" class=\"data row77 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row77_col6\" class=\"data row77 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row77_col7\" class=\"data row77 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row77_col8\" class=\"data row77 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row78\" class=\"row_heading level0 row78\" >79</th>\n",
       "      <td id=\"T_f94e4_row78_col0\" class=\"data row78 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row78_col1\" class=\"data row78 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row78_col2\" class=\"data row78 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row78_col3\" class=\"data row78 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row78_col4\" class=\"data row78 col4\" >0.05397</td>\n",
       "      <td id=\"T_f94e4_row78_col5\" class=\"data row78 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row78_col6\" class=\"data row78 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row78_col7\" class=\"data row78 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row78_col8\" class=\"data row78 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row79\" class=\"row_heading level0 row79\" >80</th>\n",
       "      <td id=\"T_f94e4_row79_col0\" class=\"data row79 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row79_col1\" class=\"data row79 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row79_col2\" class=\"data row79 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row79_col3\" class=\"data row79 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row79_col4\" class=\"data row79 col4\" >0.05397</td>\n",
       "      <td id=\"T_f94e4_row79_col5\" class=\"data row79 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row79_col6\" class=\"data row79 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row79_col7\" class=\"data row79 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row79_col8\" class=\"data row79 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row80\" class=\"row_heading level0 row80\" >81</th>\n",
       "      <td id=\"T_f94e4_row80_col0\" class=\"data row80 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row80_col1\" class=\"data row80 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row80_col2\" class=\"data row80 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row80_col3\" class=\"data row80 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row80_col4\" class=\"data row80 col4\" >0.05397</td>\n",
       "      <td id=\"T_f94e4_row80_col5\" class=\"data row80 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row80_col6\" class=\"data row80 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row80_col7\" class=\"data row80 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row80_col8\" class=\"data row80 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row81\" class=\"row_heading level0 row81\" >82</th>\n",
       "      <td id=\"T_f94e4_row81_col0\" class=\"data row81 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row81_col1\" class=\"data row81 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row81_col2\" class=\"data row81 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row81_col3\" class=\"data row81 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row81_col4\" class=\"data row81 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row81_col5\" class=\"data row81 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row81_col6\" class=\"data row81 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row81_col7\" class=\"data row81 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row81_col8\" class=\"data row81 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row82\" class=\"row_heading level0 row82\" >83</th>\n",
       "      <td id=\"T_f94e4_row82_col0\" class=\"data row82 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row82_col1\" class=\"data row82 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row82_col2\" class=\"data row82 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row82_col3\" class=\"data row82 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row82_col4\" class=\"data row82 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row82_col5\" class=\"data row82 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row82_col6\" class=\"data row82 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row82_col7\" class=\"data row82 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row82_col8\" class=\"data row82 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row83\" class=\"row_heading level0 row83\" >84</th>\n",
       "      <td id=\"T_f94e4_row83_col0\" class=\"data row83 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row83_col1\" class=\"data row83 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row83_col2\" class=\"data row83 col2\" >H2</td>\n",
       "      <td id=\"T_f94e4_row83_col3\" class=\"data row83 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row83_col4\" class=\"data row83 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row83_col5\" class=\"data row83 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row83_col6\" class=\"data row83 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row83_col7\" class=\"data row83 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row83_col8\" class=\"data row83 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row84\" class=\"row_heading level0 row84\" >85</th>\n",
       "      <td id=\"T_f94e4_row84_col0\" class=\"data row84 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row84_col1\" class=\"data row84 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row84_col2\" class=\"data row84 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row84_col3\" class=\"data row84 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row84_col4\" class=\"data row84 col4\" >0.06256</td>\n",
       "      <td id=\"T_f94e4_row84_col5\" class=\"data row84 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row84_col6\" class=\"data row84 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row84_col7\" class=\"data row84 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row84_col8\" class=\"data row84 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row85\" class=\"row_heading level0 row85\" >86</th>\n",
       "      <td id=\"T_f94e4_row85_col0\" class=\"data row85 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row85_col1\" class=\"data row85 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row85_col2\" class=\"data row85 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row85_col3\" class=\"data row85 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row85_col4\" class=\"data row85 col4\" >0.06256</td>\n",
       "      <td id=\"T_f94e4_row85_col5\" class=\"data row85 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row85_col6\" class=\"data row85 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row85_col7\" class=\"data row85 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row85_col8\" class=\"data row85 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row86\" class=\"row_heading level0 row86\" >87</th>\n",
       "      <td id=\"T_f94e4_row86_col0\" class=\"data row86 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row86_col1\" class=\"data row86 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row86_col2\" class=\"data row86 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row86_col3\" class=\"data row86 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row86_col4\" class=\"data row86 col4\" >0.06256</td>\n",
       "      <td id=\"T_f94e4_row86_col5\" class=\"data row86 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row86_col6\" class=\"data row86 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row86_col7\" class=\"data row86 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row86_col8\" class=\"data row86 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row87\" class=\"row_heading level0 row87\" >88</th>\n",
       "      <td id=\"T_f94e4_row87_col0\" class=\"data row87 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row87_col1\" class=\"data row87 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row87_col2\" class=\"data row87 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row87_col3\" class=\"data row87 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row87_col4\" class=\"data row87 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row87_col5\" class=\"data row87 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row87_col6\" class=\"data row87 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row87_col7\" class=\"data row87 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row87_col8\" class=\"data row87 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row88\" class=\"row_heading level0 row88\" >89</th>\n",
       "      <td id=\"T_f94e4_row88_col0\" class=\"data row88 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row88_col1\" class=\"data row88 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row88_col2\" class=\"data row88 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row88_col3\" class=\"data row88 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row88_col4\" class=\"data row88 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row88_col5\" class=\"data row88 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row88_col6\" class=\"data row88 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row88_col7\" class=\"data row88 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row88_col8\" class=\"data row88 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row89\" class=\"row_heading level0 row89\" >90</th>\n",
       "      <td id=\"T_f94e4_row89_col0\" class=\"data row89 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row89_col1\" class=\"data row89 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row89_col2\" class=\"data row89 col2\" >H3</td>\n",
       "      <td id=\"T_f94e4_row89_col3\" class=\"data row89 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row89_col4\" class=\"data row89 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row89_col5\" class=\"data row89 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row89_col6\" class=\"data row89 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row89_col7\" class=\"data row89 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row89_col8\" class=\"data row89 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row90\" class=\"row_heading level0 row90\" >91</th>\n",
       "      <td id=\"T_f94e4_row90_col0\" class=\"data row90 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row90_col1\" class=\"data row90 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row90_col2\" class=\"data row90 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row90_col3\" class=\"data row90 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row90_col4\" class=\"data row90 col4\" >0.02130</td>\n",
       "      <td id=\"T_f94e4_row90_col5\" class=\"data row90 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row90_col6\" class=\"data row90 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row90_col7\" class=\"data row90 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row90_col8\" class=\"data row90 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row91\" class=\"row_heading level0 row91\" >92</th>\n",
       "      <td id=\"T_f94e4_row91_col0\" class=\"data row91 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row91_col1\" class=\"data row91 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row91_col2\" class=\"data row91 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row91_col3\" class=\"data row91 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row91_col4\" class=\"data row91 col4\" >0.02130</td>\n",
       "      <td id=\"T_f94e4_row91_col5\" class=\"data row91 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row91_col6\" class=\"data row91 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row91_col7\" class=\"data row91 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row91_col8\" class=\"data row91 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row92\" class=\"row_heading level0 row92\" >93</th>\n",
       "      <td id=\"T_f94e4_row92_col0\" class=\"data row92 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row92_col1\" class=\"data row92 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row92_col2\" class=\"data row92 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row92_col3\" class=\"data row92 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row92_col4\" class=\"data row92 col4\" >0.02130</td>\n",
       "      <td id=\"T_f94e4_row92_col5\" class=\"data row92 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row92_col6\" class=\"data row92 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row92_col7\" class=\"data row92 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row92_col8\" class=\"data row92 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row93\" class=\"row_heading level0 row93\" >94</th>\n",
       "      <td id=\"T_f94e4_row93_col0\" class=\"data row93 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row93_col1\" class=\"data row93 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row93_col2\" class=\"data row93 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row93_col3\" class=\"data row93 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row93_col4\" class=\"data row93 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row93_col5\" class=\"data row93 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row93_col6\" class=\"data row93 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row93_col7\" class=\"data row93 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row93_col8\" class=\"data row93 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row94\" class=\"row_heading level0 row94\" >95</th>\n",
       "      <td id=\"T_f94e4_row94_col0\" class=\"data row94 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row94_col1\" class=\"data row94 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row94_col2\" class=\"data row94 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row94_col3\" class=\"data row94 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row94_col4\" class=\"data row94 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row94_col5\" class=\"data row94 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row94_col6\" class=\"data row94 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row94_col7\" class=\"data row94 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row94_col8\" class=\"data row94 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row95\" class=\"row_heading level0 row95\" >96</th>\n",
       "      <td id=\"T_f94e4_row95_col0\" class=\"data row95 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row95_col1\" class=\"data row95 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row95_col2\" class=\"data row95 col2\" >C1</td>\n",
       "      <td id=\"T_f94e4_row95_col3\" class=\"data row95 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row95_col4\" class=\"data row95 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row95_col5\" class=\"data row95 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row95_col6\" class=\"data row95 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row95_col7\" class=\"data row95 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row95_col8\" class=\"data row95 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row96\" class=\"row_heading level0 row96\" >97</th>\n",
       "      <td id=\"T_f94e4_row96_col0\" class=\"data row96 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row96_col1\" class=\"data row96 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row96_col2\" class=\"data row96 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row96_col3\" class=\"data row96 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row96_col4\" class=\"data row96 col4\" >0.04388</td>\n",
       "      <td id=\"T_f94e4_row96_col5\" class=\"data row96 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row96_col6\" class=\"data row96 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row96_col7\" class=\"data row96 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row96_col8\" class=\"data row96 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row97\" class=\"row_heading level0 row97\" >98</th>\n",
       "      <td id=\"T_f94e4_row97_col0\" class=\"data row97 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row97_col1\" class=\"data row97 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row97_col2\" class=\"data row97 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row97_col3\" class=\"data row97 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row97_col4\" class=\"data row97 col4\" >0.04388</td>\n",
       "      <td id=\"T_f94e4_row97_col5\" class=\"data row97 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row97_col6\" class=\"data row97 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row97_col7\" class=\"data row97 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row97_col8\" class=\"data row97 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row98\" class=\"row_heading level0 row98\" >99</th>\n",
       "      <td id=\"T_f94e4_row98_col0\" class=\"data row98 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row98_col1\" class=\"data row98 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row98_col2\" class=\"data row98 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row98_col3\" class=\"data row98 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row98_col4\" class=\"data row98 col4\" >0.04388</td>\n",
       "      <td id=\"T_f94e4_row98_col5\" class=\"data row98 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row98_col6\" class=\"data row98 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row98_col7\" class=\"data row98 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row98_col8\" class=\"data row98 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row99\" class=\"row_heading level0 row99\" >100</th>\n",
       "      <td id=\"T_f94e4_row99_col0\" class=\"data row99 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row99_col1\" class=\"data row99 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row99_col2\" class=\"data row99 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row99_col3\" class=\"data row99 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row99_col4\" class=\"data row99 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row99_col5\" class=\"data row99 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row99_col6\" class=\"data row99 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row99_col7\" class=\"data row99 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row99_col8\" class=\"data row99 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row100\" class=\"row_heading level0 row100\" >101</th>\n",
       "      <td id=\"T_f94e4_row100_col0\" class=\"data row100 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row100_col1\" class=\"data row100 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row100_col2\" class=\"data row100 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row100_col3\" class=\"data row100 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row100_col4\" class=\"data row100 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row100_col5\" class=\"data row100 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row100_col6\" class=\"data row100 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row100_col7\" class=\"data row100 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row100_col8\" class=\"data row100 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row101\" class=\"row_heading level0 row101\" >102</th>\n",
       "      <td id=\"T_f94e4_row101_col0\" class=\"data row101 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row101_col1\" class=\"data row101 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row101_col2\" class=\"data row101 col2\" >H11</td>\n",
       "      <td id=\"T_f94e4_row101_col3\" class=\"data row101 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row101_col4\" class=\"data row101 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row101_col5\" class=\"data row101 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row101_col6\" class=\"data row101 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row101_col7\" class=\"data row101 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row101_col8\" class=\"data row101 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row102\" class=\"row_heading level0 row102\" >103</th>\n",
       "      <td id=\"T_f94e4_row102_col0\" class=\"data row102 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row102_col1\" class=\"data row102 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row102_col2\" class=\"data row102 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row102_col3\" class=\"data row102 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row102_col4\" class=\"data row102 col4\" >0.04105</td>\n",
       "      <td id=\"T_f94e4_row102_col5\" class=\"data row102 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row102_col6\" class=\"data row102 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row102_col7\" class=\"data row102 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row102_col8\" class=\"data row102 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row103\" class=\"row_heading level0 row103\" >104</th>\n",
       "      <td id=\"T_f94e4_row103_col0\" class=\"data row103 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row103_col1\" class=\"data row103 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row103_col2\" class=\"data row103 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row103_col3\" class=\"data row103 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row103_col4\" class=\"data row103 col4\" >0.04105</td>\n",
       "      <td id=\"T_f94e4_row103_col5\" class=\"data row103 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row103_col6\" class=\"data row103 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row103_col7\" class=\"data row103 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row103_col8\" class=\"data row103 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row104\" class=\"row_heading level0 row104\" >105</th>\n",
       "      <td id=\"T_f94e4_row104_col0\" class=\"data row104 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row104_col1\" class=\"data row104 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row104_col2\" class=\"data row104 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row104_col3\" class=\"data row104 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row104_col4\" class=\"data row104 col4\" >0.04105</td>\n",
       "      <td id=\"T_f94e4_row104_col5\" class=\"data row104 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row104_col6\" class=\"data row104 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row104_col7\" class=\"data row104 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row104_col8\" class=\"data row104 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row105\" class=\"row_heading level0 row105\" >106</th>\n",
       "      <td id=\"T_f94e4_row105_col0\" class=\"data row105 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row105_col1\" class=\"data row105 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row105_col2\" class=\"data row105 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row105_col3\" class=\"data row105 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row105_col4\" class=\"data row105 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row105_col5\" class=\"data row105 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row105_col6\" class=\"data row105 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row105_col7\" class=\"data row105 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row105_col8\" class=\"data row105 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row106\" class=\"row_heading level0 row106\" >107</th>\n",
       "      <td id=\"T_f94e4_row106_col0\" class=\"data row106 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row106_col1\" class=\"data row106 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row106_col2\" class=\"data row106 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row106_col3\" class=\"data row106 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row106_col4\" class=\"data row106 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row106_col5\" class=\"data row106 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row106_col6\" class=\"data row106 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row106_col7\" class=\"data row106 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row106_col8\" class=\"data row106 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row107\" class=\"row_heading level0 row107\" >108</th>\n",
       "      <td id=\"T_f94e4_row107_col0\" class=\"data row107 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row107_col1\" class=\"data row107 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row107_col2\" class=\"data row107 col2\" >H12</td>\n",
       "      <td id=\"T_f94e4_row107_col3\" class=\"data row107 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row107_col4\" class=\"data row107 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row107_col5\" class=\"data row107 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row107_col6\" class=\"data row107 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row107_col7\" class=\"data row107 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row107_col8\" class=\"data row107 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row108\" class=\"row_heading level0 row108\" >109</th>\n",
       "      <td id=\"T_f94e4_row108_col0\" class=\"data row108 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row108_col1\" class=\"data row108 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row108_col2\" class=\"data row108 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row108_col3\" class=\"data row108 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row108_col4\" class=\"data row108 col4\" >0.02377</td>\n",
       "      <td id=\"T_f94e4_row108_col5\" class=\"data row108 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row108_col6\" class=\"data row108 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row108_col7\" class=\"data row108 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row108_col8\" class=\"data row108 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row109\" class=\"row_heading level0 row109\" >110</th>\n",
       "      <td id=\"T_f94e4_row109_col0\" class=\"data row109 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row109_col1\" class=\"data row109 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row109_col2\" class=\"data row109 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row109_col3\" class=\"data row109 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row109_col4\" class=\"data row109 col4\" >0.02377</td>\n",
       "      <td id=\"T_f94e4_row109_col5\" class=\"data row109 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row109_col6\" class=\"data row109 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row109_col7\" class=\"data row109 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row109_col8\" class=\"data row109 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row110\" class=\"row_heading level0 row110\" >111</th>\n",
       "      <td id=\"T_f94e4_row110_col0\" class=\"data row110 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row110_col1\" class=\"data row110 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row110_col2\" class=\"data row110 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row110_col3\" class=\"data row110 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row110_col4\" class=\"data row110 col4\" >0.02377</td>\n",
       "      <td id=\"T_f94e4_row110_col5\" class=\"data row110 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row110_col6\" class=\"data row110 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row110_col7\" class=\"data row110 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row110_col8\" class=\"data row110 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row111\" class=\"row_heading level0 row111\" >112</th>\n",
       "      <td id=\"T_f94e4_row111_col0\" class=\"data row111 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row111_col1\" class=\"data row111 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row111_col2\" class=\"data row111 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row111_col3\" class=\"data row111 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row111_col4\" class=\"data row111 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row111_col5\" class=\"data row111 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row111_col6\" class=\"data row111 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row111_col7\" class=\"data row111 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row111_col8\" class=\"data row111 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row112\" class=\"row_heading level0 row112\" >113</th>\n",
       "      <td id=\"T_f94e4_row112_col0\" class=\"data row112 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row112_col1\" class=\"data row112 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row112_col2\" class=\"data row112 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row112_col3\" class=\"data row112 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row112_col4\" class=\"data row112 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row112_col5\" class=\"data row112 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row112_col6\" class=\"data row112 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row112_col7\" class=\"data row112 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row112_col8\" class=\"data row112 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row113\" class=\"row_heading level0 row113\" >114</th>\n",
       "      <td id=\"T_f94e4_row113_col0\" class=\"data row113 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row113_col1\" class=\"data row113 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row113_col2\" class=\"data row113 col2\" >C2</td>\n",
       "      <td id=\"T_f94e4_row113_col3\" class=\"data row113 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row113_col4\" class=\"data row113 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row113_col5\" class=\"data row113 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row113_col6\" class=\"data row113 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row113_col7\" class=\"data row113 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row113_col8\" class=\"data row113 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row114\" class=\"row_heading level0 row114\" >115</th>\n",
       "      <td id=\"T_f94e4_row114_col0\" class=\"data row114 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row114_col1\" class=\"data row114 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row114_col2\" class=\"data row114 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row114_col3\" class=\"data row114 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row114_col4\" class=\"data row114 col4\" >0.03003</td>\n",
       "      <td id=\"T_f94e4_row114_col5\" class=\"data row114 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row114_col6\" class=\"data row114 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row114_col7\" class=\"data row114 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row114_col8\" class=\"data row114 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row115\" class=\"row_heading level0 row115\" >116</th>\n",
       "      <td id=\"T_f94e4_row115_col0\" class=\"data row115 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row115_col1\" class=\"data row115 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row115_col2\" class=\"data row115 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row115_col3\" class=\"data row115 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row115_col4\" class=\"data row115 col4\" >0.03003</td>\n",
       "      <td id=\"T_f94e4_row115_col5\" class=\"data row115 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row115_col6\" class=\"data row115 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row115_col7\" class=\"data row115 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row115_col8\" class=\"data row115 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row116\" class=\"row_heading level0 row116\" >117</th>\n",
       "      <td id=\"T_f94e4_row116_col0\" class=\"data row116 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row116_col1\" class=\"data row116 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row116_col2\" class=\"data row116 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row116_col3\" class=\"data row116 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row116_col4\" class=\"data row116 col4\" >0.03003</td>\n",
       "      <td id=\"T_f94e4_row116_col5\" class=\"data row116 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row116_col6\" class=\"data row116 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row116_col7\" class=\"data row116 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row116_col8\" class=\"data row116 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row117\" class=\"row_heading level0 row117\" >118</th>\n",
       "      <td id=\"T_f94e4_row117_col0\" class=\"data row117 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row117_col1\" class=\"data row117 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row117_col2\" class=\"data row117 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row117_col3\" class=\"data row117 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row117_col4\" class=\"data row117 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row117_col5\" class=\"data row117 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row117_col6\" class=\"data row117 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row117_col7\" class=\"data row117 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row117_col8\" class=\"data row117 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row118\" class=\"row_heading level0 row118\" >119</th>\n",
       "      <td id=\"T_f94e4_row118_col0\" class=\"data row118 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row118_col1\" class=\"data row118 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row118_col2\" class=\"data row118 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row118_col3\" class=\"data row118 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row118_col4\" class=\"data row118 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row118_col5\" class=\"data row118 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row118_col6\" class=\"data row118 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row118_col7\" class=\"data row118 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row118_col8\" class=\"data row118 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row119\" class=\"row_heading level0 row119\" >120</th>\n",
       "      <td id=\"T_f94e4_row119_col0\" class=\"data row119 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row119_col1\" class=\"data row119 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row119_col2\" class=\"data row119 col2\" >H21</td>\n",
       "      <td id=\"T_f94e4_row119_col3\" class=\"data row119 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row119_col4\" class=\"data row119 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row119_col5\" class=\"data row119 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row119_col6\" class=\"data row119 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row119_col7\" class=\"data row119 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row119_col8\" class=\"data row119 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row120\" class=\"row_heading level0 row120\" >121</th>\n",
       "      <td id=\"T_f94e4_row120_col0\" class=\"data row120 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row120_col1\" class=\"data row120 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row120_col2\" class=\"data row120 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row120_col3\" class=\"data row120 col3\" >adp_11</td>\n",
       "      <td id=\"T_f94e4_row120_col4\" class=\"data row120 col4\" >0.05642</td>\n",
       "      <td id=\"T_f94e4_row120_col5\" class=\"data row120 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row120_col6\" class=\"data row120 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row120_col7\" class=\"data row120 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row120_col8\" class=\"data row120 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row121\" class=\"row_heading level0 row121\" >122</th>\n",
       "      <td id=\"T_f94e4_row121_col0\" class=\"data row121 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row121_col1\" class=\"data row121 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row121_col2\" class=\"data row121 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row121_col3\" class=\"data row121 col3\" >adp_22</td>\n",
       "      <td id=\"T_f94e4_row121_col4\" class=\"data row121 col4\" >0.05642</td>\n",
       "      <td id=\"T_f94e4_row121_col5\" class=\"data row121 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row121_col6\" class=\"data row121 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row121_col7\" class=\"data row121 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row121_col8\" class=\"data row121 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row122\" class=\"row_heading level0 row122\" >123</th>\n",
       "      <td id=\"T_f94e4_row122_col0\" class=\"data row122 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row122_col1\" class=\"data row122 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row122_col2\" class=\"data row122 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row122_col3\" class=\"data row122 col3\" >adp_33</td>\n",
       "      <td id=\"T_f94e4_row122_col4\" class=\"data row122 col4\" >0.05642</td>\n",
       "      <td id=\"T_f94e4_row122_col5\" class=\"data row122 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row122_col6\" class=\"data row122 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row122_col7\" class=\"data row122 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row122_col8\" class=\"data row122 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row123\" class=\"row_heading level0 row123\" >124</th>\n",
       "      <td id=\"T_f94e4_row123_col0\" class=\"data row123 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row123_col1\" class=\"data row123 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row123_col2\" class=\"data row123 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row123_col3\" class=\"data row123 col3\" >adp_12</td>\n",
       "      <td id=\"T_f94e4_row123_col4\" class=\"data row123 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row123_col5\" class=\"data row123 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row123_col6\" class=\"data row123 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row123_col7\" class=\"data row123 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row123_col8\" class=\"data row123 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row124\" class=\"row_heading level0 row124\" >125</th>\n",
       "      <td id=\"T_f94e4_row124_col0\" class=\"data row124 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row124_col1\" class=\"data row124 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row124_col2\" class=\"data row124 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row124_col3\" class=\"data row124 col3\" >adp_13</td>\n",
       "      <td id=\"T_f94e4_row124_col4\" class=\"data row124 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row124_col5\" class=\"data row124 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row124_col6\" class=\"data row124 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row124_col7\" class=\"data row124 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row124_col8\" class=\"data row124 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row125\" class=\"row_heading level0 row125\" >126</th>\n",
       "      <td id=\"T_f94e4_row125_col0\" class=\"data row125 col0\" >taurine</td>\n",
       "      <td id=\"T_f94e4_row125_col1\" class=\"data row125 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_f94e4_row125_col2\" class=\"data row125 col2\" >H22</td>\n",
       "      <td id=\"T_f94e4_row125_col3\" class=\"data row125 col3\" >adp_23</td>\n",
       "      <td id=\"T_f94e4_row125_col4\" class=\"data row125 col4\" >0.00000</td>\n",
       "      <td id=\"T_f94e4_row125_col5\" class=\"data row125 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row125_col6\" class=\"data row125 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row125_col7\" class=\"data row125 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row125_col8\" class=\"data row125 col8\" >Ų</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row126\" class=\"row_heading level0 row126\" >127</th>\n",
       "      <td id=\"T_f94e4_row126_col0\" class=\"data row126 col0\" >senju</td>\n",
       "      <td id=\"T_f94e4_row126_col1\" class=\"data row126 col1\" >extinction</td>\n",
       "      <td id=\"T_f94e4_row126_col2\" class=\"data row126 col2\" ></td>\n",
       "      <td id=\"T_f94e4_row126_col3\" class=\"data row126 col3\" >radius</td>\n",
       "      <td id=\"T_f94e4_row126_col4\" class=\"data row126 col4\" >2.01590</td>\n",
       "      <td id=\"T_f94e4_row126_col5\" class=\"data row126 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row126_col6\" class=\"data row126 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row126_col7\" class=\"data row126 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row126_col8\" class=\"data row126 col8\" >μm</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_f94e4_level0_row127\" class=\"row_heading level0 row127\" >128</th>\n",
       "      <td id=\"T_f94e4_row127_col0\" class=\"data row127 col0\" >senju</td>\n",
       "      <td id=\"T_f94e4_row127_col1\" class=\"data row127 col1\" >linked_crystal</td>\n",
       "      <td id=\"T_f94e4_row127_col2\" class=\"data row127 col2\" ></td>\n",
       "      <td id=\"T_f94e4_row127_col3\" class=\"data row127 col3\" >scale</td>\n",
       "      <td id=\"T_f94e4_row127_col4\" class=\"data row127 col4\" >1.35168</td>\n",
       "      <td id=\"T_f94e4_row127_col5\" class=\"data row127 col5\" ></td>\n",
       "      <td id=\"T_f94e4_row127_col6\" class=\"data row127 col6\" >-inf</td>\n",
       "      <td id=\"T_f94e4_row127_col7\" class=\"data row127 col7\" >inf</td>\n",
       "      <td id=\"T_f94e4_row127_col8\" class=\"data row127 col8\" ></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b6f992d50>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "project.analysis.display.free_params()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "32",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:56:58.401972Z",
     "iopub.status.busy": "2026-04-14T14:56:58.401736Z",
     "iopub.status.idle": "2026-04-14T14:57:56.027750Z",
     "shell.execute_reply": "2026-04-14T14:57:56.027003Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mStandard fitting\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📋 Using experiment 🔬 \u001b[32m'senju'\u001b[0m for \u001b[32m'single'\u001b[0m fitting\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "🚀 Starting fit process with \u001b[32m'lmfit \u001b[0m\u001b[32m(\u001b[0m\u001b[32mleastsq\u001b[0m\u001b[32m)\u001b[0m\u001b[32m'\u001b[0m\u001b[33m...\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📈 Goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m change:\n"
     ]
    },
    {
     "data": {
      "text/html": [
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       "  text-align: center;\n",
       "}\n",
       "#T_40508_row0_col0, #T_40508_row0_col1, #T_40508_row0_col2, #T_40508_row1_col0, #T_40508_row1_col1, #T_40508_row1_col2, #T_40508_row2_col0, #T_40508_row2_col1, #T_40508_row2_col2, #T_40508_row3_col0, #T_40508_row3_col1, #T_40508_row3_col2, #T_40508_row4_col0, #T_40508_row4_col1, #T_40508_row4_col2, #T_40508_row5_col0, #T_40508_row5_col1, #T_40508_row5_col2, #T_40508_row6_col0, #T_40508_row6_col1, #T_40508_row6_col2, #T_40508_row7_col0, #T_40508_row7_col1, #T_40508_row7_col2 {\n",
       "  text-align: center;\n",
       "}\n",
       "</style>\n",
       "<table id=\"T_40508\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr>\n",
       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_40508_level0_col0\" class=\"col_heading level0 col0\" >iteration</th>\n",
       "      <th id=\"T_40508_level0_col1\" class=\"col_heading level0 col1\" >χ²</th>\n",
       "      <th id=\"T_40508_level0_col2\" class=\"col_heading level0 col2\" >improvement [%]</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_40508_row0_col0\" class=\"data row0 col0\" >1</td>\n",
       "      <td id=\"T_40508_row0_col1\" class=\"data row0 col1\" >38.39</td>\n",
       "      <td id=\"T_40508_row0_col2\" class=\"data row0 col2\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
       "      <td id=\"T_40508_row1_col0\" class=\"data row1 col0\" >133</td>\n",
       "      <td id=\"T_40508_row1_col1\" class=\"data row1 col1\" >24.60</td>\n",
       "      <td id=\"T_40508_row1_col2\" class=\"data row1 col2\" >35.9% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_40508_row2_col0\" class=\"data row2 col0\" >262</td>\n",
       "      <td id=\"T_40508_row2_col1\" class=\"data row2 col1\" >16.00</td>\n",
       "      <td id=\"T_40508_row2_col2\" class=\"data row2 col2\" >35.0% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_40508_row3_col0\" class=\"data row3 col0\" >391</td>\n",
       "      <td id=\"T_40508_row3_col1\" class=\"data row3 col1\" >14.31</td>\n",
       "      <td id=\"T_40508_row3_col2\" class=\"data row3 col2\" >10.6% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_40508_row4_col0\" class=\"data row4 col0\" >520</td>\n",
       "      <td id=\"T_40508_row4_col1\" class=\"data row4 col1\" >9.58</td>\n",
       "      <td id=\"T_40508_row4_col2\" class=\"data row4 col2\" >33.0% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_40508_row5_col0\" class=\"data row5 col0\" >649</td>\n",
       "      <td id=\"T_40508_row5_col1\" class=\"data row5 col1\" >9.10</td>\n",
       "      <td id=\"T_40508_row5_col2\" class=\"data row5 col2\" >5.0% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_40508_row6_col0\" class=\"data row6 col0\" >778</td>\n",
       "      <td id=\"T_40508_row6_col1\" class=\"data row6 col1\" >8.97</td>\n",
       "      <td id=\"T_40508_row6_col2\" class=\"data row6 col2\" >1.5% ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_40508_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_40508_row7_col0\" class=\"data row7 col0\" >1003</td>\n",
       "      <td id=\"T_40508_row7_col1\" class=\"data row7 col1\" >5649.85</td>\n",
       "      <td id=\"T_40508_row7_col2\" class=\"data row7 col2\" ></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
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    {
     "data": {
      "application/javascript": [
       "\n",
       "            if (typeof IPython !== 'undefined' && IPython.notebook) {\n",
       "                IPython.notebook.kernel.execute(\"_jupyter_dark_detect_result = \" + \n",
       "                    (document.body.classList.contains('theme-dark') || \n",
       "                     document.body.classList.contains('jp-mod-dark') ||\n",
       "                     (document.body.getAttribute('data-jp-theme-name') && \n",
       "                      document.body.getAttribute('data-jp-theme-name').includes('dark'))));\n",
       "            }\n",
       "        "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": [
       "\n",
       "                (function() {\n",
       "                    var isDark = false;\n",
       "\n",
       "                    // Check JupyterLab theme\n",
       "                    if (document.body.classList.contains('jp-mod-dark') || \n",
       "                        document.body.classList.contains('theme-dark') ||\n",
       "                        document.body.classList.contains('vscode-dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check theme attribute\n",
       "                    var themeAttr = document.body.getAttribute('data-jp-theme-name');\n",
       "                    if (themeAttr && themeAttr.includes('dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check computed background color\n",
       "                    var notebookEl = document.querySelector('.jp-Notebook') || \n",
       "                                   document.querySelector('.notebook_app') ||\n",
       "                                   document.body;\n",
       "                    if (notebookEl) {\n",
       "                        var bgColor = window.getComputedStyle(notebookEl).backgroundColor;\n",
       "                        var rgb = bgColor.match(/\\d+/g);\n",
       "                        if (rgb && rgb.length >= 3) {\n",
       "                            var brightness = (parseInt(rgb[0]) + parseInt(rgb[1]) + parseInt(rgb[2])) / 3;\n",
       "                            if (brightness < 128) {\n",
       "                                isDark = true;\n",
       "                            }\n",
       "                        }\n",
       "                    }\n",
       "\n",
       "                    // Store result\n",
       "                    if (typeof IPython !== 'undefined' && IPython.notebook && IPython.notebook.kernel) {\n",
       "                        IPython.notebook.kernel.execute('_jupyter_dark_detect_result = ' + isDark);\n",
       "                    }\n",
       "                })();\n",
       "            "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": [
       "\n",
       "            if (typeof IPython !== 'undefined' && IPython.notebook) {\n",
       "                IPython.notebook.kernel.execute(\"_jupyter_dark_detect_result = \" + \n",
       "                    (document.body.classList.contains('theme-dark') || \n",
       "                     document.body.classList.contains('jp-mod-dark') ||\n",
       "                     (document.body.getAttribute('data-jp-theme-name') && \n",
       "                      document.body.getAttribute('data-jp-theme-name').includes('dark'))));\n",
       "            }\n",
       "        "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": [
       "\n",
       "                (function() {\n",
       "                    var isDark = false;\n",
       "\n",
       "                    // Check JupyterLab theme\n",
       "                    if (document.body.classList.contains('jp-mod-dark') || \n",
       "                        document.body.classList.contains('theme-dark') ||\n",
       "                        document.body.classList.contains('vscode-dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check theme attribute\n",
       "                    var themeAttr = document.body.getAttribute('data-jp-theme-name');\n",
       "                    if (themeAttr && themeAttr.includes('dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check computed background color\n",
       "                    var notebookEl = document.querySelector('.jp-Notebook') || \n",
       "                                   document.querySelector('.notebook_app') ||\n",
       "                                   document.body;\n",
       "                    if (notebookEl) {\n",
       "                        var bgColor = window.getComputedStyle(notebookEl).backgroundColor;\n",
       "                        var rgb = bgColor.match(/\\d+/g);\n",
       "                        if (rgb && rgb.length >= 3) {\n",
       "                            var brightness = (parseInt(rgb[0]) + parseInt(rgb[1]) + parseInt(rgb[2])) / 3;\n",
       "                            if (brightness < 128) {\n",
       "                                isDark = true;\n",
       "                            }\n",
       "                        }\n",
       "                    }\n",
       "\n",
       "                    // Store result\n",
       "                    if (typeof IPython !== 'undefined' && IPython.notebook && IPython.notebook.kernel) {\n",
       "                        IPython.notebook.kernel.execute('_jupyter_dark_detect_result = ' + isDark);\n",
       "                    }\n",
       "                })();\n",
       "            "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/javascript": [
       "\n",
       "            if (typeof IPython !== 'undefined' && IPython.notebook) {\n",
       "                IPython.notebook.kernel.execute(\"_jupyter_dark_detect_result = \" + \n",
       "                    (document.body.classList.contains('theme-dark') || \n",
       "                     document.body.classList.contains('jp-mod-dark') ||\n",
       "                     (document.body.getAttribute('data-jp-theme-name') && \n",
       "                      document.body.getAttribute('data-jp-theme-name').includes('dark'))));\n",
       "            }\n",
       "        "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "🏆 Best goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m is \u001b[1;36m8.88\u001b[0m at iteration \u001b[1;36m921\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "✅ Fitting complete.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.S1.adp_11' (-0.02223835) is below its physical lower limit (0.0).                           \n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.H1.adp_22' (-0.00095525) is below its physical lower limit (0.0).                           \n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.H3.adp_11' (-0.00904052) is below its physical lower limit (0.0).                           \n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.H11.adp_22' (-0.00322706) is below its physical lower limit (0.0).                          \n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.C2.adp_11' (-0.00153803) is below its physical lower limit (0.0).                           \n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Parameter 'taurine.atom_site_aniso.H22.adp_11' (-0.01611127) is below its physical lower limit (0.0).                          \n"
     ]
    }
   ],
   "source": [
    "project.analysis.fit()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "33",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:57:56.031379Z",
     "iopub.status.busy": "2026-04-14T14:57:56.031067Z",
     "iopub.status.idle": "2026-04-14T14:57:57.387592Z",
     "shell.execute_reply": "2026-04-14T14:57:57.385623Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\u001b[1;34mFit results\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "❌ Success: \u001b[3;91mFalse\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⏱️ Fitting time: \u001b[1;36m57.03\u001b[0m seconds\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📏 Goodness-of-fit \u001b[1m(\u001b[0mreduced χ²\u001b[1m)\u001b[0m: \u001b[1;36m8.88\u001b[0m\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📏 R-factor \u001b[1m(\u001b[0mRf\u001b[1m)\u001b[0m: \u001b[1;36m49.96\u001b[0m%\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📏 R-factor squared \u001b[1m(\u001b[0mRf²\u001b[1m)\u001b[0m: \u001b[1;36m37.97\u001b[0m%\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📏 Weighted R-factor \u001b[1m(\u001b[0mwR\u001b[1m)\u001b[0m: \u001b[1;36m29.09\u001b[0m%\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "📈 Fitted parameters:\n"
     ]
    },
    {
     "data": {
      "application/javascript": [
       "\n",
       "                (function() {\n",
       "                    var isDark = false;\n",
       "\n",
       "                    // Check JupyterLab theme\n",
       "                    if (document.body.classList.contains('jp-mod-dark') || \n",
       "                        document.body.classList.contains('theme-dark') ||\n",
       "                        document.body.classList.contains('vscode-dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check theme attribute\n",
       "                    var themeAttr = document.body.getAttribute('data-jp-theme-name');\n",
       "                    if (themeAttr && themeAttr.includes('dark')) {\n",
       "                        isDark = true;\n",
       "                    }\n",
       "\n",
       "                    // Check computed background color\n",
       "                    var notebookEl = document.querySelector('.jp-Notebook') || \n",
       "                                   document.querySelector('.notebook_app') ||\n",
       "                                   document.body;\n",
       "                    if (notebookEl) {\n",
       "                        var bgColor = window.getComputedStyle(notebookEl).backgroundColor;\n",
       "                        var rgb = bgColor.match(/\\d+/g);\n",
       "                        if (rgb && rgb.length >= 3) {\n",
       "                            var brightness = (parseInt(rgb[0]) + parseInt(rgb[1]) + parseInt(rgb[2])) / 3;\n",
       "                            if (brightness < 128) {\n",
       "                                isDark = true;\n",
       "                            }\n",
       "                        }\n",
       "                    }\n",
       "\n",
       "                    // Store result\n",
       "                    if (typeof IPython !== 'undefined' && IPython.notebook && IPython.notebook.kernel) {\n",
       "                        IPython.notebook.kernel.execute('_jupyter_dark_detect_result = ' + isDark);\n",
       "                    }\n",
       "                })();\n",
       "            "
      ],
      "text/plain": [
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      ]
     },
     "metadata": {},
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    {
     "data": {
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       "\n",
       "            if (typeof IPython !== 'undefined' && IPython.notebook) {\n",
       "                IPython.notebook.kernel.execute(\"_jupyter_dark_detect_result = \" + \n",
       "                    (document.body.classList.contains('theme-dark') || \n",
       "                     document.body.classList.contains('jp-mod-dark') ||\n",
       "                     (document.body.getAttribute('data-jp-theme-name') && \n",
       "                      document.body.getAttribute('data-jp-theme-name').includes('dark'))));\n",
       "            }\n",
       "        "
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
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       "  text-align: left;\n",
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       "  text-align: right;\n",
       "}\n",
       "#T_8c258_row42_col5, #T_8c258_row73_col5, #T_8c258_row84_col5, #T_8c258_row97_col5, #T_8c258_row108_col5, #T_8c258_row120_col5 {\n",
       "  color: red;\n",
       "  text-align: right;\n",
       "}\n",
       "</style>\n",
       "<table id=\"T_8c258\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr>\n",
       "      <th class=\"blank level0\" >&nbsp;</th>\n",
       "      <th id=\"T_8c258_level0_col0\" class=\"col_heading level0 col0\" >datablock</th>\n",
       "      <th id=\"T_8c258_level0_col1\" class=\"col_heading level0 col1\" >category</th>\n",
       "      <th id=\"T_8c258_level0_col2\" class=\"col_heading level0 col2\" >entry</th>\n",
       "      <th id=\"T_8c258_level0_col3\" class=\"col_heading level0 col3\" >parameter</th>\n",
       "      <th id=\"T_8c258_level0_col4\" class=\"col_heading level0 col4\" >start</th>\n",
       "      <th id=\"T_8c258_level0_col5\" class=\"col_heading level0 col5\" >fitted</th>\n",
       "      <th id=\"T_8c258_level0_col6\" class=\"col_heading level0 col6\" >uncertainty</th>\n",
       "      <th id=\"T_8c258_level0_col7\" class=\"col_heading level0 col7\" >units</th>\n",
       "      <th id=\"T_8c258_level0_col8\" class=\"col_heading level0 col8\" >change</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row0\" class=\"row_heading level0 row0\" >1</th>\n",
       "      <td id=\"T_8c258_row0_col0\" class=\"data row0 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row0_col1\" class=\"data row0 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row0_col2\" class=\"data row0 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row0_col3\" class=\"data row0 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row0_col4\" class=\"data row0 col4\" >0.2044</td>\n",
       "      <td id=\"T_8c258_row0_col5\" class=\"data row0 col5\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row0_col6\" class=\"data row0 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row0_col7\" class=\"data row0 col7\" ></td>\n",
       "      <td id=\"T_8c258_row0_col8\" class=\"data row0 col8\" >100.00 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row1\" class=\"row_heading level0 row1\" >2</th>\n",
       "      <td id=\"T_8c258_row1_col0\" class=\"data row1 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row1_col1\" class=\"data row1 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row1_col2\" class=\"data row1 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row1_col3\" class=\"data row1 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row1_col4\" class=\"data row1 col4\" >0.3469</td>\n",
       "      <td id=\"T_8c258_row1_col5\" class=\"data row1 col5\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row1_col6\" class=\"data row1 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row1_col7\" class=\"data row1 col7\" ></td>\n",
       "      <td id=\"T_8c258_row1_col8\" class=\"data row1 col8\" >100.00 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row2\" class=\"row_heading level0 row2\" >3</th>\n",
       "      <td id=\"T_8c258_row2_col0\" class=\"data row2 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row2_col1\" class=\"data row2 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row2_col2\" class=\"data row2 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row2_col3\" class=\"data row2 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row2_col4\" class=\"data row2 col4\" >0.3482</td>\n",
       "      <td id=\"T_8c258_row2_col5\" class=\"data row2 col5\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row2_col6\" class=\"data row2 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row2_col7\" class=\"data row2 col7\" ></td>\n",
       "      <td id=\"T_8c258_row2_col8\" class=\"data row2 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row3\" class=\"row_heading level0 row3\" >4</th>\n",
       "      <td id=\"T_8c258_row3_col0\" class=\"data row3 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row3_col1\" class=\"data row3 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row3_col2\" class=\"data row3 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row3_col3\" class=\"data row3 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row3_col4\" class=\"data row3 col4\" >0.3181</td>\n",
       "      <td id=\"T_8c258_row3_col5\" class=\"data row3 col5\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row3_col6\" class=\"data row3 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row3_col7\" class=\"data row3 col7\" ></td>\n",
       "      <td id=\"T_8c258_row3_col8\" class=\"data row3 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row4\" class=\"row_heading level0 row4\" >5</th>\n",
       "      <td id=\"T_8c258_row4_col0\" class=\"data row4 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row4_col1\" class=\"data row4 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row4_col2\" class=\"data row4 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row4_col3\" class=\"data row4 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row4_col4\" class=\"data row4 col4\" >0.2414</td>\n",
       "      <td id=\"T_8c258_row4_col5\" class=\"data row4 col5\" >0.2409</td>\n",
       "      <td id=\"T_8c258_row4_col6\" class=\"data row4 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row4_col7\" class=\"data row4 col7\" ></td>\n",
       "      <td id=\"T_8c258_row4_col8\" class=\"data row4 col8\" >0.20 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row5\" class=\"row_heading level0 row5\" >6</th>\n",
       "      <td id=\"T_8c258_row5_col0\" class=\"data row5 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row5_col1\" class=\"data row5 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row5_col2\" class=\"data row5 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row5_col3\" class=\"data row5 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row5_col4\" class=\"data row5 col4\" >0.3521</td>\n",
       "      <td id=\"T_8c258_row5_col5\" class=\"data row5 col5\" >0.3525</td>\n",
       "      <td id=\"T_8c258_row5_col6\" class=\"data row5 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row5_col7\" class=\"data row5 col7\" ></td>\n",
       "      <td id=\"T_8c258_row5_col8\" class=\"data row5 col8\" >0.11 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row6\" class=\"row_heading level0 row6\" >7</th>\n",
       "      <td id=\"T_8c258_row6_col0\" class=\"data row6 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row6_col1\" class=\"data row6 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row6_col2\" class=\"data row6 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row6_col3\" class=\"data row6 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row6_col4\" class=\"data row6 col4\" >0.9396</td>\n",
       "      <td id=\"T_8c258_row6_col5\" class=\"data row6 col5\" >0.9459</td>\n",
       "      <td id=\"T_8c258_row6_col6\" class=\"data row6 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row6_col7\" class=\"data row6 col7\" ></td>\n",
       "      <td id=\"T_8c258_row6_col8\" class=\"data row6 col8\" >0.68 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row7\" class=\"row_heading level0 row7\" >8</th>\n",
       "      <td id=\"T_8c258_row7_col0\" class=\"data row7 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row7_col1\" class=\"data row7 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row7_col2\" class=\"data row7 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row7_col3\" class=\"data row7 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row7_col4\" class=\"data row7 col4\" >0.3381</td>\n",
       "      <td id=\"T_8c258_row7_col5\" class=\"data row7 col5\" >0.3395</td>\n",
       "      <td id=\"T_8c258_row7_col6\" class=\"data row7 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row7_col7\" class=\"data row7 col7\" ></td>\n",
       "      <td id=\"T_8c258_row7_col8\" class=\"data row7 col8\" >0.42 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row8\" class=\"row_heading level0 row8\" >9</th>\n",
       "      <td id=\"T_8c258_row8_col0\" class=\"data row8 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row8_col1\" class=\"data row8 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row8_col2\" class=\"data row8 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row8_col3\" class=\"data row8 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row8_col4\" class=\"data row8 col4\" >0.2928</td>\n",
       "      <td id=\"T_8c258_row8_col5\" class=\"data row8 col5\" >0.2957</td>\n",
       "      <td id=\"T_8c258_row8_col6\" class=\"data row8 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row8_col7\" class=\"data row8 col7\" ></td>\n",
       "      <td id=\"T_8c258_row8_col8\" class=\"data row8 col8\" >1.01 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row9\" class=\"row_heading level0 row9\" >10</th>\n",
       "      <td id=\"T_8c258_row9_col0\" class=\"data row9 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row9_col1\" class=\"data row9 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row9_col2\" class=\"data row9 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row9_col3\" class=\"data row9 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row9_col4\" class=\"data row9 col4\" >0.2248</td>\n",
       "      <td id=\"T_8c258_row9_col5\" class=\"data row9 col5\" >0.2324</td>\n",
       "      <td id=\"T_8c258_row9_col6\" class=\"data row9 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row9_col7\" class=\"data row9 col7\" ></td>\n",
       "      <td id=\"T_8c258_row9_col8\" class=\"data row9 col8\" >3.39 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row10\" class=\"row_heading level0 row10\" >11</th>\n",
       "      <td id=\"T_8c258_row10_col0\" class=\"data row10 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row10_col1\" class=\"data row10 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row10_col2\" class=\"data row10 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row10_col3\" class=\"data row10 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row10_col4\" class=\"data row10 col4\" >0.4093</td>\n",
       "      <td id=\"T_8c258_row10_col5\" class=\"data row10 col5\" >0.4142</td>\n",
       "      <td id=\"T_8c258_row10_col6\" class=\"data row10 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row10_col7\" class=\"data row10 col7\" ></td>\n",
       "      <td id=\"T_8c258_row10_col8\" class=\"data row10 col8\" >1.19 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row11\" class=\"row_heading level0 row11\" >12</th>\n",
       "      <td id=\"T_8c258_row11_col0\" class=\"data row11 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row11_col1\" class=\"data row11 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row11_col2\" class=\"data row11 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row11_col3\" class=\"data row11 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row11_col4\" class=\"data row11 col4\" >0.5071</td>\n",
       "      <td id=\"T_8c258_row11_col5\" class=\"data row11 col5\" >0.5107</td>\n",
       "      <td id=\"T_8c258_row11_col6\" class=\"data row11 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row11_col7\" class=\"data row11 col7\" ></td>\n",
       "      <td id=\"T_8c258_row11_col8\" class=\"data row11 col8\" >0.70 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row12\" class=\"row_heading level0 row12\" >13</th>\n",
       "      <td id=\"T_8c258_row12_col0\" class=\"data row12 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row12_col1\" class=\"data row12 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row12_col2\" class=\"data row12 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row12_col3\" class=\"data row12 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row12_col4\" class=\"data row12 col4\" >0.2637</td>\n",
       "      <td id=\"T_8c258_row12_col5\" class=\"data row12 col5\" >0.2570</td>\n",
       "      <td id=\"T_8c258_row12_col6\" class=\"data row12 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row12_col7\" class=\"data row12 col7\" ></td>\n",
       "      <td id=\"T_8c258_row12_col8\" class=\"data row12 col8\" >2.57 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row13\" class=\"row_heading level0 row13\" >14</th>\n",
       "      <td id=\"T_8c258_row13_col0\" class=\"data row13 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row13_col1\" class=\"data row13 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row13_col2\" class=\"data row13 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row13_col3\" class=\"data row13 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row13_col4\" class=\"data row13 col4\" >0.6273</td>\n",
       "      <td id=\"T_8c258_row13_col5\" class=\"data row13 col5\" >0.6269</td>\n",
       "      <td id=\"T_8c258_row13_col6\" class=\"data row13 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row13_col7\" class=\"data row13 col7\" ></td>\n",
       "      <td id=\"T_8c258_row13_col8\" class=\"data row13 col8\" >0.06 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row14\" class=\"row_heading level0 row14\" >15</th>\n",
       "      <td id=\"T_8c258_row14_col0\" class=\"data row14 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row14_col1\" class=\"data row14 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row14_col2\" class=\"data row14 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row14_col3\" class=\"data row14 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row14_col4\" class=\"data row14 col4\" >0.3326</td>\n",
       "      <td id=\"T_8c258_row14_col5\" class=\"data row14 col5\" >0.3308</td>\n",
       "      <td id=\"T_8c258_row14_col6\" class=\"data row14 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row14_col7\" class=\"data row14 col7\" ></td>\n",
       "      <td id=\"T_8c258_row14_col8\" class=\"data row14 col8\" >0.54 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row15\" class=\"row_heading level0 row15\" >16</th>\n",
       "      <td id=\"T_8c258_row15_col0\" class=\"data row15 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row15_col1\" class=\"data row15 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row15_col2\" class=\"data row15 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row15_col3\" class=\"data row15 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row15_col4\" class=\"data row15 col4\" >0.1364</td>\n",
       "      <td id=\"T_8c258_row15_col5\" class=\"data row15 col5\" >0.1433</td>\n",
       "      <td id=\"T_8c258_row15_col6\" class=\"data row15 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row15_col7\" class=\"data row15 col7\" ></td>\n",
       "      <td id=\"T_8c258_row15_col8\" class=\"data row15 col8\" >5.11 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_8c258_row16_col0\" class=\"data row16 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row16_col1\" class=\"data row16 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row16_col2\" class=\"data row16 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row16_col3\" class=\"data row16 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row16_col4\" class=\"data row16 col4\" >0.5844</td>\n",
       "      <td id=\"T_8c258_row16_col5\" class=\"data row16 col5\" >0.5898</td>\n",
       "      <td id=\"T_8c258_row16_col6\" class=\"data row16 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row16_col7\" class=\"data row16 col7\" ></td>\n",
       "      <td id=\"T_8c258_row16_col8\" class=\"data row16 col8\" >0.92 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_8c258_row17_col0\" class=\"data row17 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row17_col1\" class=\"data row17 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row17_col2\" class=\"data row17 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row17_col3\" class=\"data row17 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row17_col4\" class=\"data row17 col4\" >0.4159</td>\n",
       "      <td id=\"T_8c258_row17_col5\" class=\"data row17 col5\" >0.4229</td>\n",
       "      <td id=\"T_8c258_row17_col6\" class=\"data row17 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row17_col7\" class=\"data row17 col7\" ></td>\n",
       "      <td id=\"T_8c258_row17_col8\" class=\"data row17 col8\" >1.66 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_8c258_row18_col0\" class=\"data row18 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row18_col1\" class=\"data row18 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row18_col2\" class=\"data row18 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row18_col3\" class=\"data row18 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row18_col4\" class=\"data row18 col4\" >0.1874</td>\n",
       "      <td id=\"T_8c258_row18_col5\" class=\"data row18 col5\" >0.1686</td>\n",
       "      <td id=\"T_8c258_row18_col6\" class=\"data row18 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row18_col7\" class=\"data row18 col7\" ></td>\n",
       "      <td id=\"T_8c258_row18_col8\" class=\"data row18 col8\" >10.01 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_8c258_row19_col0\" class=\"data row19 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row19_col1\" class=\"data row19 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row19_col2\" class=\"data row19 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row19_col3\" class=\"data row19 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row19_col4\" class=\"data row19 col4\" >0.7140</td>\n",
       "      <td id=\"T_8c258_row19_col5\" class=\"data row19 col5\" >0.6970</td>\n",
       "      <td id=\"T_8c258_row19_col6\" class=\"data row19 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row19_col7\" class=\"data row19 col7\" ></td>\n",
       "      <td id=\"T_8c258_row19_col8\" class=\"data row19 col8\" >2.38 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_8c258_row20_col0\" class=\"data row20 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row20_col1\" class=\"data row20 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row20_col2\" class=\"data row20 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row20_col3\" class=\"data row20 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row20_col4\" class=\"data row20 col4\" >0.3078</td>\n",
       "      <td id=\"T_8c258_row20_col5\" class=\"data row20 col5\" >0.2982</td>\n",
       "      <td id=\"T_8c258_row20_col6\" class=\"data row20 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row20_col7\" class=\"data row20 col7\" ></td>\n",
       "      <td id=\"T_8c258_row20_col8\" class=\"data row20 col8\" >3.13 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_8c258_row21_col0\" class=\"data row21 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row21_col1\" class=\"data row21 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row21_col2\" class=\"data row21 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row21_col3\" class=\"data row21 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row21_col4\" class=\"data row21 col4\" >0.4321</td>\n",
       "      <td id=\"T_8c258_row21_col5\" class=\"data row21 col5\" >0.4358</td>\n",
       "      <td id=\"T_8c258_row21_col6\" class=\"data row21 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row21_col7\" class=\"data row21 col7\" ></td>\n",
       "      <td id=\"T_8c258_row21_col8\" class=\"data row21 col8\" >0.87 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_8c258_row22_col0\" class=\"data row22 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row22_col1\" class=\"data row22 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row22_col2\" class=\"data row22 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row22_col3\" class=\"data row22 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row22_col4\" class=\"data row22 col4\" >0.6255</td>\n",
       "      <td id=\"T_8c258_row22_col5\" class=\"data row22 col5\" >0.6329</td>\n",
       "      <td id=\"T_8c258_row22_col6\" class=\"data row22 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row22_col7\" class=\"data row22 col7\" ></td>\n",
       "      <td id=\"T_8c258_row22_col8\" class=\"data row22 col8\" >1.18 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_8c258_row23_col0\" class=\"data row23 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row23_col1\" class=\"data row23 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row23_col2\" class=\"data row23 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row23_col3\" class=\"data row23 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row23_col4\" class=\"data row23 col4\" >0.3482</td>\n",
       "      <td id=\"T_8c258_row23_col5\" class=\"data row23 col5\" >0.3629</td>\n",
       "      <td id=\"T_8c258_row23_col6\" class=\"data row23 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row23_col7\" class=\"data row23 col7\" ></td>\n",
       "      <td id=\"T_8c258_row23_col8\" class=\"data row23 col8\" >4.21 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_8c258_row24_col0\" class=\"data row24 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row24_col1\" class=\"data row24 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row24_col2\" class=\"data row24 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row24_col3\" class=\"data row24 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row24_col4\" class=\"data row24 col4\" >0.3479</td>\n",
       "      <td id=\"T_8c258_row24_col5\" class=\"data row24 col5\" >0.3551</td>\n",
       "      <td id=\"T_8c258_row24_col6\" class=\"data row24 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row24_col7\" class=\"data row24 col7\" ></td>\n",
       "      <td id=\"T_8c258_row24_col8\" class=\"data row24 col8\" >2.09 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_8c258_row25_col0\" class=\"data row25 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row25_col1\" class=\"data row25 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row25_col2\" class=\"data row25 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row25_col3\" class=\"data row25 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row25_col4\" class=\"data row25 col4\" >0.4402</td>\n",
       "      <td id=\"T_8c258_row25_col5\" class=\"data row25 col5\" >0.4412</td>\n",
       "      <td id=\"T_8c258_row25_col6\" class=\"data row25 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row25_col7\" class=\"data row25 col7\" ></td>\n",
       "      <td id=\"T_8c258_row25_col8\" class=\"data row25 col8\" >0.23 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_8c258_row26_col0\" class=\"data row26 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row26_col1\" class=\"data row26 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row26_col2\" class=\"data row26 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row26_col3\" class=\"data row26 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row26_col4\" class=\"data row26 col4\" >0.2025</td>\n",
       "      <td id=\"T_8c258_row26_col5\" class=\"data row26 col5\" >0.2024</td>\n",
       "      <td id=\"T_8c258_row26_col6\" class=\"data row26 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row26_col7\" class=\"data row26 col7\" ></td>\n",
       "      <td id=\"T_8c258_row26_col8\" class=\"data row26 col8\" >0.03 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_8c258_row27_col0\" class=\"data row27 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row27_col1\" class=\"data row27 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row27_col2\" class=\"data row27 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row27_col3\" class=\"data row27 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row27_col4\" class=\"data row27 col4\" >0.5466</td>\n",
       "      <td id=\"T_8c258_row27_col5\" class=\"data row27 col5\" >0.5203</td>\n",
       "      <td id=\"T_8c258_row27_col6\" class=\"data row27 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row27_col7\" class=\"data row27 col7\" ></td>\n",
       "      <td id=\"T_8c258_row27_col8\" class=\"data row27 col8\" >4.81 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_8c258_row28_col0\" class=\"data row28 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row28_col1\" class=\"data row28 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row28_col2\" class=\"data row28 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row28_col3\" class=\"data row28 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row28_col4\" class=\"data row28 col4\" >0.4341</td>\n",
       "      <td id=\"T_8c258_row28_col5\" class=\"data row28 col5\" >0.4450</td>\n",
       "      <td id=\"T_8c258_row28_col6\" class=\"data row28 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row28_col7\" class=\"data row28 col7\" ></td>\n",
       "      <td id=\"T_8c258_row28_col8\" class=\"data row28 col8\" >2.51 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_8c258_row29_col0\" class=\"data row29 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row29_col1\" class=\"data row29 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row29_col2\" class=\"data row29 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row29_col3\" class=\"data row29 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row29_col4\" class=\"data row29 col4\" >0.2403</td>\n",
       "      <td id=\"T_8c258_row29_col5\" class=\"data row29 col5\" >0.2338</td>\n",
       "      <td id=\"T_8c258_row29_col6\" class=\"data row29 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row29_col7\" class=\"data row29 col7\" ></td>\n",
       "      <td id=\"T_8c258_row29_col8\" class=\"data row29 col8\" >2.73 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_8c258_row30_col0\" class=\"data row30 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row30_col1\" class=\"data row30 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row30_col2\" class=\"data row30 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row30_col3\" class=\"data row30 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row30_col4\" class=\"data row30 col4\" >0.3264</td>\n",
       "      <td id=\"T_8c258_row30_col5\" class=\"data row30 col5\" >0.3238</td>\n",
       "      <td id=\"T_8c258_row30_col6\" class=\"data row30 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row30_col7\" class=\"data row30 col7\" ></td>\n",
       "      <td id=\"T_8c258_row30_col8\" class=\"data row30 col8\" >0.79 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_8c258_row31_col0\" class=\"data row31 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row31_col1\" class=\"data row31 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row31_col2\" class=\"data row31 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row31_col3\" class=\"data row31 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row31_col4\" class=\"data row31 col4\" >0.3774</td>\n",
       "      <td id=\"T_8c258_row31_col5\" class=\"data row31 col5\" >0.3776</td>\n",
       "      <td id=\"T_8c258_row31_col6\" class=\"data row31 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row31_col7\" class=\"data row31 col7\" ></td>\n",
       "      <td id=\"T_8c258_row31_col8\" class=\"data row31 col8\" >0.06 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_8c258_row32_col0\" class=\"data row32 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row32_col1\" class=\"data row32 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row32_col2\" class=\"data row32 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row32_col3\" class=\"data row32 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row32_col4\" class=\"data row32 col4\" >0.0851</td>\n",
       "      <td id=\"T_8c258_row32_col5\" class=\"data row32 col5\" >0.0849</td>\n",
       "      <td id=\"T_8c258_row32_col6\" class=\"data row32 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row32_col7\" class=\"data row32 col7\" ></td>\n",
       "      <td id=\"T_8c258_row32_col8\" class=\"data row32 col8\" >0.24 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_8c258_row33_col0\" class=\"data row33 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row33_col1\" class=\"data row33 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row33_col2\" class=\"data row33 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row33_col3\" class=\"data row33 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row33_col4\" class=\"data row33 col4\" >0.1949</td>\n",
       "      <td id=\"T_8c258_row33_col5\" class=\"data row33 col5\" >0.2058</td>\n",
       "      <td id=\"T_8c258_row33_col6\" class=\"data row33 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row33_col7\" class=\"data row33 col7\" ></td>\n",
       "      <td id=\"T_8c258_row33_col8\" class=\"data row33 col8\" >5.59 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_8c258_row34_col0\" class=\"data row34 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row34_col1\" class=\"data row34 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row34_col2\" class=\"data row34 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row34_col3\" class=\"data row34 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row34_col4\" class=\"data row34 col4\" >0.5548</td>\n",
       "      <td id=\"T_8c258_row34_col5\" class=\"data row34 col5\" >0.5582</td>\n",
       "      <td id=\"T_8c258_row34_col6\" class=\"data row34 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row34_col7\" class=\"data row34 col7\" ></td>\n",
       "      <td id=\"T_8c258_row34_col8\" class=\"data row34 col8\" >0.62 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_8c258_row35_col0\" class=\"data row35 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row35_col1\" class=\"data row35 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row35_col2\" class=\"data row35 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row35_col3\" class=\"data row35 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row35_col4\" class=\"data row35 col4\" >0.1786</td>\n",
       "      <td id=\"T_8c258_row35_col5\" class=\"data row35 col5\" >0.1780</td>\n",
       "      <td id=\"T_8c258_row35_col6\" class=\"data row35 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row35_col7\" class=\"data row35 col7\" ></td>\n",
       "      <td id=\"T_8c258_row35_col8\" class=\"data row35 col8\" >0.31 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_8c258_row36_col0\" class=\"data row36 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row36_col1\" class=\"data row36 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row36_col2\" class=\"data row36 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row36_col3\" class=\"data row36 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row36_col4\" class=\"data row36 col4\" >0.2722</td>\n",
       "      <td id=\"T_8c258_row36_col5\" class=\"data row36 col5\" >0.2717</td>\n",
       "      <td id=\"T_8c258_row36_col6\" class=\"data row36 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row36_col7\" class=\"data row36 col7\" ></td>\n",
       "      <td id=\"T_8c258_row36_col8\" class=\"data row36 col8\" >0.19 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row37\" class=\"row_heading level0 row37\" >38</th>\n",
       "      <td id=\"T_8c258_row37_col0\" class=\"data row37 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row37_col1\" class=\"data row37 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row37_col2\" class=\"data row37 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row37_col3\" class=\"data row37 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row37_col4\" class=\"data row37 col4\" >0.5975</td>\n",
       "      <td id=\"T_8c258_row37_col5\" class=\"data row37 col5\" >0.6027</td>\n",
       "      <td id=\"T_8c258_row37_col6\" class=\"data row37 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row37_col7\" class=\"data row37 col7\" ></td>\n",
       "      <td id=\"T_8c258_row37_col8\" class=\"data row37 col8\" >0.87 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row38\" class=\"row_heading level0 row38\" >39</th>\n",
       "      <td id=\"T_8c258_row38_col0\" class=\"data row38 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row38_col1\" class=\"data row38 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row38_col2\" class=\"data row38 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row38_col3\" class=\"data row38 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row38_col4\" class=\"data row38 col4\" >0.0737</td>\n",
       "      <td id=\"T_8c258_row38_col5\" class=\"data row38 col5\" >0.0717</td>\n",
       "      <td id=\"T_8c258_row38_col6\" class=\"data row38 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row38_col7\" class=\"data row38 col7\" ></td>\n",
       "      <td id=\"T_8c258_row38_col8\" class=\"data row38 col8\" >2.77 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row39\" class=\"row_heading level0 row39\" >40</th>\n",
       "      <td id=\"T_8c258_row39_col0\" class=\"data row39 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row39_col1\" class=\"data row39 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row39_col2\" class=\"data row39 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row39_col3\" class=\"data row39 col3\" >fract_x</td>\n",
       "      <td id=\"T_8c258_row39_col4\" class=\"data row39 col4\" >0.9998</td>\n",
       "      <td id=\"T_8c258_row39_col5\" class=\"data row39 col5\" >1.0040</td>\n",
       "      <td id=\"T_8c258_row39_col6\" class=\"data row39 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row39_col7\" class=\"data row39 col7\" ></td>\n",
       "      <td id=\"T_8c258_row39_col8\" class=\"data row39 col8\" >0.42 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row40\" class=\"row_heading level0 row40\" >41</th>\n",
       "      <td id=\"T_8c258_row40_col0\" class=\"data row40 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row40_col1\" class=\"data row40 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row40_col2\" class=\"data row40 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row40_col3\" class=\"data row40 col3\" >fract_y</td>\n",
       "      <td id=\"T_8c258_row40_col4\" class=\"data row40 col4\" >0.5544</td>\n",
       "      <td id=\"T_8c258_row40_col5\" class=\"data row40 col5\" >0.5597</td>\n",
       "      <td id=\"T_8c258_row40_col6\" class=\"data row40 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row40_col7\" class=\"data row40 col7\" ></td>\n",
       "      <td id=\"T_8c258_row40_col8\" class=\"data row40 col8\" >0.96 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row41\" class=\"row_heading level0 row41\" >42</th>\n",
       "      <td id=\"T_8c258_row41_col0\" class=\"data row41 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row41_col1\" class=\"data row41 col1\" >atom_site</td>\n",
       "      <td id=\"T_8c258_row41_col2\" class=\"data row41 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row41_col3\" class=\"data row41 col3\" >fract_z</td>\n",
       "      <td id=\"T_8c258_row41_col4\" class=\"data row41 col4\" >0.1667</td>\n",
       "      <td id=\"T_8c258_row41_col5\" class=\"data row41 col5\" >0.1650</td>\n",
       "      <td id=\"T_8c258_row41_col6\" class=\"data row41 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row41_col7\" class=\"data row41 col7\" ></td>\n",
       "      <td id=\"T_8c258_row41_col8\" class=\"data row41 col8\" >1.03 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row42\" class=\"row_heading level0 row42\" >43</th>\n",
       "      <td id=\"T_8c258_row42_col0\" class=\"data row42 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row42_col1\" class=\"data row42 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row42_col2\" class=\"data row42 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row42_col3\" class=\"data row42 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row42_col4\" class=\"data row42 col4\" >0.0145</td>\n",
       "      <td id=\"T_8c258_row42_col5\" class=\"data row42 col5\" >-0.0222</td>\n",
       "      <td id=\"T_8c258_row42_col6\" class=\"data row42 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row42_col7\" class=\"data row42 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row42_col8\" class=\"data row42 col8\" >253.80 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row43\" class=\"row_heading level0 row43\" >44</th>\n",
       "      <td id=\"T_8c258_row43_col0\" class=\"data row43 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row43_col1\" class=\"data row43 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row43_col2\" class=\"data row43 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row43_col3\" class=\"data row43 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row43_col4\" class=\"data row43 col4\" >0.0145</td>\n",
       "      <td id=\"T_8c258_row43_col5\" class=\"data row43 col5\" >0.0122</td>\n",
       "      <td id=\"T_8c258_row43_col6\" class=\"data row43 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row43_col7\" class=\"data row43 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row43_col8\" class=\"data row43 col8\" >15.68 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row44\" class=\"row_heading level0 row44\" >45</th>\n",
       "      <td id=\"T_8c258_row44_col0\" class=\"data row44 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row44_col1\" class=\"data row44 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row44_col2\" class=\"data row44 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row44_col3\" class=\"data row44 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row44_col4\" class=\"data row44 col4\" >0.0145</td>\n",
       "      <td id=\"T_8c258_row44_col5\" class=\"data row44 col5\" >0.0351</td>\n",
       "      <td id=\"T_8c258_row44_col6\" class=\"data row44 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row44_col7\" class=\"data row44 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row44_col8\" class=\"data row44 col8\" >143.03 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row45\" class=\"row_heading level0 row45\" >46</th>\n",
       "      <td id=\"T_8c258_row45_col0\" class=\"data row45 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row45_col1\" class=\"data row45 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row45_col2\" class=\"data row45 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row45_col3\" class=\"data row45 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row45_col4\" class=\"data row45 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row45_col5\" class=\"data row45 col5\" >-0.0155</td>\n",
       "      <td id=\"T_8c258_row45_col6\" class=\"data row45 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row45_col7\" class=\"data row45 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row45_col8\" class=\"data row45 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row46\" class=\"row_heading level0 row46\" >47</th>\n",
       "      <td id=\"T_8c258_row46_col0\" class=\"data row46 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row46_col1\" class=\"data row46 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row46_col2\" class=\"data row46 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row46_col3\" class=\"data row46 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row46_col4\" class=\"data row46 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row46_col5\" class=\"data row46 col5\" >0.0054</td>\n",
       "      <td id=\"T_8c258_row46_col6\" class=\"data row46 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row46_col7\" class=\"data row46 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row46_col8\" class=\"data row46 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row47\" class=\"row_heading level0 row47\" >48</th>\n",
       "      <td id=\"T_8c258_row47_col0\" class=\"data row47 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row47_col1\" class=\"data row47 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row47_col2\" class=\"data row47 col2\" >S1</td>\n",
       "      <td id=\"T_8c258_row47_col3\" class=\"data row47 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row47_col4\" class=\"data row47 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row47_col5\" class=\"data row47 col5\" >-0.0017</td>\n",
       "      <td id=\"T_8c258_row47_col6\" class=\"data row47 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row47_col7\" class=\"data row47 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row47_col8\" class=\"data row47 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row48\" class=\"row_heading level0 row48\" >49</th>\n",
       "      <td id=\"T_8c258_row48_col0\" class=\"data row48 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row48_col1\" class=\"data row48 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row48_col2\" class=\"data row48 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row48_col3\" class=\"data row48 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row48_col4\" class=\"data row48 col4\" >0.0354</td>\n",
       "      <td id=\"T_8c258_row48_col5\" class=\"data row48 col5\" >0.0539</td>\n",
       "      <td id=\"T_8c258_row48_col6\" class=\"data row48 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row48_col7\" class=\"data row48 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row48_col8\" class=\"data row48 col8\" >52.58 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row49\" class=\"row_heading level0 row49\" >50</th>\n",
       "      <td id=\"T_8c258_row49_col0\" class=\"data row49 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row49_col1\" class=\"data row49 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row49_col2\" class=\"data row49 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row49_col3\" class=\"data row49 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row49_col4\" class=\"data row49 col4\" >0.0354</td>\n",
       "      <td id=\"T_8c258_row49_col5\" class=\"data row49 col5\" >0.0511</td>\n",
       "      <td id=\"T_8c258_row49_col6\" class=\"data row49 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row49_col7\" class=\"data row49 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row49_col8\" class=\"data row49 col8\" >44.46 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row50\" class=\"row_heading level0 row50\" >51</th>\n",
       "      <td id=\"T_8c258_row50_col0\" class=\"data row50 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row50_col1\" class=\"data row50 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row50_col2\" class=\"data row50 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row50_col3\" class=\"data row50 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row50_col4\" class=\"data row50 col4\" >0.0354</td>\n",
       "      <td id=\"T_8c258_row50_col5\" class=\"data row50 col5\" >0.0470</td>\n",
       "      <td id=\"T_8c258_row50_col6\" class=\"data row50 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row50_col7\" class=\"data row50 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row50_col8\" class=\"data row50 col8\" >32.83 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row51\" class=\"row_heading level0 row51\" >52</th>\n",
       "      <td id=\"T_8c258_row51_col0\" class=\"data row51 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row51_col1\" class=\"data row51 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row51_col2\" class=\"data row51 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row51_col3\" class=\"data row51 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row51_col4\" class=\"data row51 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row51_col5\" class=\"data row51 col5\" >-0.0195</td>\n",
       "      <td id=\"T_8c258_row51_col6\" class=\"data row51 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row51_col7\" class=\"data row51 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row51_col8\" class=\"data row51 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row52\" class=\"row_heading level0 row52\" >53</th>\n",
       "      <td id=\"T_8c258_row52_col0\" class=\"data row52 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row52_col1\" class=\"data row52 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row52_col2\" class=\"data row52 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row52_col3\" class=\"data row52 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row52_col4\" class=\"data row52 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row52_col5\" class=\"data row52 col5\" >0.0144</td>\n",
       "      <td id=\"T_8c258_row52_col6\" class=\"data row52 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row52_col7\" class=\"data row52 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row52_col8\" class=\"data row52 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row53\" class=\"row_heading level0 row53\" >54</th>\n",
       "      <td id=\"T_8c258_row53_col0\" class=\"data row53 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row53_col1\" class=\"data row53 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row53_col2\" class=\"data row53 col2\" >O1</td>\n",
       "      <td id=\"T_8c258_row53_col3\" class=\"data row53 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row53_col4\" class=\"data row53 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row53_col5\" class=\"data row53 col5\" >-0.0018</td>\n",
       "      <td id=\"T_8c258_row53_col6\" class=\"data row53 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row53_col7\" class=\"data row53 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row53_col8\" class=\"data row53 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row54\" class=\"row_heading level0 row54\" >55</th>\n",
       "      <td id=\"T_8c258_row54_col0\" class=\"data row54 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row54_col1\" class=\"data row54 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row54_col2\" class=\"data row54 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row54_col3\" class=\"data row54 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row54_col4\" class=\"data row54 col4\" >0.0473</td>\n",
       "      <td id=\"T_8c258_row54_col5\" class=\"data row54 col5\" >0.0205</td>\n",
       "      <td id=\"T_8c258_row54_col6\" class=\"data row54 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row54_col7\" class=\"data row54 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row54_col8\" class=\"data row54 col8\" >56.74 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row55\" class=\"row_heading level0 row55\" >56</th>\n",
       "      <td id=\"T_8c258_row55_col0\" class=\"data row55 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row55_col1\" class=\"data row55 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row55_col2\" class=\"data row55 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row55_col3\" class=\"data row55 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row55_col4\" class=\"data row55 col4\" >0.0473</td>\n",
       "      <td id=\"T_8c258_row55_col5\" class=\"data row55 col5\" >0.0095</td>\n",
       "      <td id=\"T_8c258_row55_col6\" class=\"data row55 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row55_col7\" class=\"data row55 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row55_col8\" class=\"data row55 col8\" >80.01 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row56\" class=\"row_heading level0 row56\" >57</th>\n",
       "      <td id=\"T_8c258_row56_col0\" class=\"data row56 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row56_col1\" class=\"data row56 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row56_col2\" class=\"data row56 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row56_col3\" class=\"data row56 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row56_col4\" class=\"data row56 col4\" >0.0473</td>\n",
       "      <td id=\"T_8c258_row56_col5\" class=\"data row56 col5\" >0.0612</td>\n",
       "      <td id=\"T_8c258_row56_col6\" class=\"data row56 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row56_col7\" class=\"data row56 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row56_col8\" class=\"data row56 col8\" >29.31 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row57\" class=\"row_heading level0 row57\" >58</th>\n",
       "      <td id=\"T_8c258_row57_col0\" class=\"data row57 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row57_col1\" class=\"data row57 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row57_col2\" class=\"data row57 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row57_col3\" class=\"data row57 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row57_col4\" class=\"data row57 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row57_col5\" class=\"data row57 col5\" >0.0027</td>\n",
       "      <td id=\"T_8c258_row57_col6\" class=\"data row57 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row57_col7\" class=\"data row57 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row57_col8\" class=\"data row57 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row58\" class=\"row_heading level0 row58\" >59</th>\n",
       "      <td id=\"T_8c258_row58_col0\" class=\"data row58 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row58_col1\" class=\"data row58 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row58_col2\" class=\"data row58 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row58_col3\" class=\"data row58 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row58_col4\" class=\"data row58 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row58_col5\" class=\"data row58 col5\" >0.0132</td>\n",
       "      <td id=\"T_8c258_row58_col6\" class=\"data row58 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row58_col7\" class=\"data row58 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row58_col8\" class=\"data row58 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row59\" class=\"row_heading level0 row59\" >60</th>\n",
       "      <td id=\"T_8c258_row59_col0\" class=\"data row59 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row59_col1\" class=\"data row59 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row59_col2\" class=\"data row59 col2\" >O2</td>\n",
       "      <td id=\"T_8c258_row59_col3\" class=\"data row59 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row59_col4\" class=\"data row59 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row59_col5\" class=\"data row59 col5\" >0.0006</td>\n",
       "      <td id=\"T_8c258_row59_col6\" class=\"data row59 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row59_col7\" class=\"data row59 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row59_col8\" class=\"data row59 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row60\" class=\"row_heading level0 row60\" >61</th>\n",
       "      <td id=\"T_8c258_row60_col0\" class=\"data row60 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row60_col1\" class=\"data row60 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row60_col2\" class=\"data row60 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row60_col3\" class=\"data row60 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row60_col4\" class=\"data row60 col4\" >0.0272</td>\n",
       "      <td id=\"T_8c258_row60_col5\" class=\"data row60 col5\" >0.0379</td>\n",
       "      <td id=\"T_8c258_row60_col6\" class=\"data row60 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row60_col7\" class=\"data row60 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row60_col8\" class=\"data row60 col8\" >39.38 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row61\" class=\"row_heading level0 row61\" >62</th>\n",
       "      <td id=\"T_8c258_row61_col0\" class=\"data row61 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row61_col1\" class=\"data row61 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row61_col2\" class=\"data row61 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row61_col3\" class=\"data row61 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row61_col4\" class=\"data row61 col4\" >0.0272</td>\n",
       "      <td id=\"T_8c258_row61_col5\" class=\"data row61 col5\" >0.0540</td>\n",
       "      <td id=\"T_8c258_row61_col6\" class=\"data row61 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row61_col7\" class=\"data row61 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row61_col8\" class=\"data row61 col8\" >98.68 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row62\" class=\"row_heading level0 row62\" >63</th>\n",
       "      <td id=\"T_8c258_row62_col0\" class=\"data row62 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row62_col1\" class=\"data row62 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row62_col2\" class=\"data row62 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row62_col3\" class=\"data row62 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row62_col4\" class=\"data row62 col4\" >0.0272</td>\n",
       "      <td id=\"T_8c258_row62_col5\" class=\"data row62 col5\" >0.0165</td>\n",
       "      <td id=\"T_8c258_row62_col6\" class=\"data row62 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row62_col7\" class=\"data row62 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row62_col8\" class=\"data row62 col8\" >39.38 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row63\" class=\"row_heading level0 row63\" >64</th>\n",
       "      <td id=\"T_8c258_row63_col0\" class=\"data row63 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row63_col1\" class=\"data row63 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row63_col2\" class=\"data row63 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row63_col3\" class=\"data row63 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row63_col4\" class=\"data row63 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row63_col5\" class=\"data row63 col5\" >0.0107</td>\n",
       "      <td id=\"T_8c258_row63_col6\" class=\"data row63 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row63_col7\" class=\"data row63 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row63_col8\" class=\"data row63 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row64\" class=\"row_heading level0 row64\" >65</th>\n",
       "      <td id=\"T_8c258_row64_col0\" class=\"data row64 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row64_col1\" class=\"data row64 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row64_col2\" class=\"data row64 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row64_col3\" class=\"data row64 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row64_col4\" class=\"data row64 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row64_col5\" class=\"data row64 col5\" >-0.0047</td>\n",
       "      <td id=\"T_8c258_row64_col6\" class=\"data row64 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row64_col7\" class=\"data row64 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row64_col8\" class=\"data row64 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row65\" class=\"row_heading level0 row65\" >66</th>\n",
       "      <td id=\"T_8c258_row65_col0\" class=\"data row65 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row65_col1\" class=\"data row65 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row65_col2\" class=\"data row65 col2\" >O3</td>\n",
       "      <td id=\"T_8c258_row65_col3\" class=\"data row65 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row65_col4\" class=\"data row65 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row65_col5\" class=\"data row65 col5\" >-0.0059</td>\n",
       "      <td id=\"T_8c258_row65_col6\" class=\"data row65 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row65_col7\" class=\"data row65 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row65_col8\" class=\"data row65 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row66\" class=\"row_heading level0 row66\" >67</th>\n",
       "      <td id=\"T_8c258_row66_col0\" class=\"data row66 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row66_col1\" class=\"data row66 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row66_col2\" class=\"data row66 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row66_col3\" class=\"data row66 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row66_col4\" class=\"data row66 col4\" >0.0271</td>\n",
       "      <td id=\"T_8c258_row66_col5\" class=\"data row66 col5\" >0.0086</td>\n",
       "      <td id=\"T_8c258_row66_col6\" class=\"data row66 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row66_col7\" class=\"data row66 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row66_col8\" class=\"data row66 col8\" >68.15 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row67\" class=\"row_heading level0 row67\" >68</th>\n",
       "      <td id=\"T_8c258_row67_col0\" class=\"data row67 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row67_col1\" class=\"data row67 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row67_col2\" class=\"data row67 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row67_col3\" class=\"data row67 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row67_col4\" class=\"data row67 col4\" >0.0271</td>\n",
       "      <td id=\"T_8c258_row67_col5\" class=\"data row67 col5\" >0.0380</td>\n",
       "      <td id=\"T_8c258_row67_col6\" class=\"data row67 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row67_col7\" class=\"data row67 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row67_col8\" class=\"data row67 col8\" >39.98 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row68\" class=\"row_heading level0 row68\" >69</th>\n",
       "      <td id=\"T_8c258_row68_col0\" class=\"data row68 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row68_col1\" class=\"data row68 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row68_col2\" class=\"data row68 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row68_col3\" class=\"data row68 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row68_col4\" class=\"data row68 col4\" >0.0271</td>\n",
       "      <td id=\"T_8c258_row68_col5\" class=\"data row68 col5\" >0.0332</td>\n",
       "      <td id=\"T_8c258_row68_col6\" class=\"data row68 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row68_col7\" class=\"data row68 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row68_col8\" class=\"data row68 col8\" >22.46 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row69\" class=\"row_heading level0 row69\" >70</th>\n",
       "      <td id=\"T_8c258_row69_col0\" class=\"data row69 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row69_col1\" class=\"data row69 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row69_col2\" class=\"data row69 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row69_col3\" class=\"data row69 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row69_col4\" class=\"data row69 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row69_col5\" class=\"data row69 col5\" >0.0039</td>\n",
       "      <td id=\"T_8c258_row69_col6\" class=\"data row69 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row69_col7\" class=\"data row69 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row69_col8\" class=\"data row69 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row70\" class=\"row_heading level0 row70\" >71</th>\n",
       "      <td id=\"T_8c258_row70_col0\" class=\"data row70 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row70_col1\" class=\"data row70 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row70_col2\" class=\"data row70 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row70_col3\" class=\"data row70 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row70_col4\" class=\"data row70 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row70_col5\" class=\"data row70 col5\" >0.0045</td>\n",
       "      <td id=\"T_8c258_row70_col6\" class=\"data row70 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row70_col7\" class=\"data row70 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row70_col8\" class=\"data row70 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row71\" class=\"row_heading level0 row71\" >72</th>\n",
       "      <td id=\"T_8c258_row71_col0\" class=\"data row71 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row71_col1\" class=\"data row71 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row71_col2\" class=\"data row71 col2\" >N1</td>\n",
       "      <td id=\"T_8c258_row71_col3\" class=\"data row71 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row71_col4\" class=\"data row71 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row71_col5\" class=\"data row71 col5\" >-0.0010</td>\n",
       "      <td id=\"T_8c258_row71_col6\" class=\"data row71 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row71_col7\" class=\"data row71 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row71_col8\" class=\"data row71 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row72\" class=\"row_heading level0 row72\" >73</th>\n",
       "      <td id=\"T_8c258_row72_col0\" class=\"data row72 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row72_col1\" class=\"data row72 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row72_col2\" class=\"data row72 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row72_col3\" class=\"data row72 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row72_col4\" class=\"data row72 col4\" >0.0316</td>\n",
       "      <td id=\"T_8c258_row72_col5\" class=\"data row72 col5\" >0.0623</td>\n",
       "      <td id=\"T_8c258_row72_col6\" class=\"data row72 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row72_col7\" class=\"data row72 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row72_col8\" class=\"data row72 col8\" >96.98 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row73\" class=\"row_heading level0 row73\" >74</th>\n",
       "      <td id=\"T_8c258_row73_col0\" class=\"data row73 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row73_col1\" class=\"data row73 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row73_col2\" class=\"data row73 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row73_col3\" class=\"data row73 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row73_col4\" class=\"data row73 col4\" >0.0316</td>\n",
       "      <td id=\"T_8c258_row73_col5\" class=\"data row73 col5\" >-0.0010</td>\n",
       "      <td id=\"T_8c258_row73_col6\" class=\"data row73 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row73_col7\" class=\"data row73 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row73_col8\" class=\"data row73 col8\" >103.02 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row74\" class=\"row_heading level0 row74\" >75</th>\n",
       "      <td id=\"T_8c258_row74_col0\" class=\"data row74 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row74_col1\" class=\"data row74 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row74_col2\" class=\"data row74 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row74_col3\" class=\"data row74 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row74_col4\" class=\"data row74 col4\" >0.0316</td>\n",
       "      <td id=\"T_8c258_row74_col5\" class=\"data row74 col5\" >0.0638</td>\n",
       "      <td id=\"T_8c258_row74_col6\" class=\"data row74 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row74_col7\" class=\"data row74 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row74_col8\" class=\"data row74 col8\" >101.54 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row75\" class=\"row_heading level0 row75\" >76</th>\n",
       "      <td id=\"T_8c258_row75_col0\" class=\"data row75 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row75_col1\" class=\"data row75 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row75_col2\" class=\"data row75 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row75_col3\" class=\"data row75 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row75_col4\" class=\"data row75 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row75_col5\" class=\"data row75 col5\" >-0.0275</td>\n",
       "      <td id=\"T_8c258_row75_col6\" class=\"data row75 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row75_col7\" class=\"data row75 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row75_col8\" class=\"data row75 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row76\" class=\"row_heading level0 row76\" >77</th>\n",
       "      <td id=\"T_8c258_row76_col0\" class=\"data row76 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row76_col1\" class=\"data row76 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row76_col2\" class=\"data row76 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row76_col3\" class=\"data row76 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row76_col4\" class=\"data row76 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row76_col5\" class=\"data row76 col5\" >0.0415</td>\n",
       "      <td id=\"T_8c258_row76_col6\" class=\"data row76 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row76_col7\" class=\"data row76 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row76_col8\" class=\"data row76 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row77\" class=\"row_heading level0 row77\" >78</th>\n",
       "      <td id=\"T_8c258_row77_col0\" class=\"data row77 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row77_col1\" class=\"data row77 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row77_col2\" class=\"data row77 col2\" >H1</td>\n",
       "      <td id=\"T_8c258_row77_col3\" class=\"data row77 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row77_col4\" class=\"data row77 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row77_col5\" class=\"data row77 col5\" >-0.0082</td>\n",
       "      <td id=\"T_8c258_row77_col6\" class=\"data row77 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row77_col7\" class=\"data row77 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row77_col8\" class=\"data row77 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row78\" class=\"row_heading level0 row78\" >79</th>\n",
       "      <td id=\"T_8c258_row78_col0\" class=\"data row78 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row78_col1\" class=\"data row78 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row78_col2\" class=\"data row78 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row78_col3\" class=\"data row78 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row78_col4\" class=\"data row78 col4\" >0.0540</td>\n",
       "      <td id=\"T_8c258_row78_col5\" class=\"data row78 col5\" >0.0835</td>\n",
       "      <td id=\"T_8c258_row78_col6\" class=\"data row78 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row78_col7\" class=\"data row78 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row78_col8\" class=\"data row78 col8\" >54.70 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row79\" class=\"row_heading level0 row79\" >80</th>\n",
       "      <td id=\"T_8c258_row79_col0\" class=\"data row79 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row79_col1\" class=\"data row79 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row79_col2\" class=\"data row79 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row79_col3\" class=\"data row79 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row79_col4\" class=\"data row79 col4\" >0.0540</td>\n",
       "      <td id=\"T_8c258_row79_col5\" class=\"data row79 col5\" >0.1015</td>\n",
       "      <td id=\"T_8c258_row79_col6\" class=\"data row79 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row79_col7\" class=\"data row79 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row79_col8\" class=\"data row79 col8\" >87.97 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row80\" class=\"row_heading level0 row80\" >81</th>\n",
       "      <td id=\"T_8c258_row80_col0\" class=\"data row80 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row80_col1\" class=\"data row80 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row80_col2\" class=\"data row80 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row80_col3\" class=\"data row80 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row80_col4\" class=\"data row80 col4\" >0.0540</td>\n",
       "      <td id=\"T_8c258_row80_col5\" class=\"data row80 col5\" >0.0337</td>\n",
       "      <td id=\"T_8c258_row80_col6\" class=\"data row80 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row80_col7\" class=\"data row80 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row80_col8\" class=\"data row80 col8\" >37.64 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row81\" class=\"row_heading level0 row81\" >82</th>\n",
       "      <td id=\"T_8c258_row81_col0\" class=\"data row81 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row81_col1\" class=\"data row81 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row81_col2\" class=\"data row81 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row81_col3\" class=\"data row81 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row81_col4\" class=\"data row81 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row81_col5\" class=\"data row81 col5\" >0.0506</td>\n",
       "      <td id=\"T_8c258_row81_col6\" class=\"data row81 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row81_col7\" class=\"data row81 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row81_col8\" class=\"data row81 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row82\" class=\"row_heading level0 row82\" >83</th>\n",
       "      <td id=\"T_8c258_row82_col0\" class=\"data row82 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row82_col1\" class=\"data row82 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row82_col2\" class=\"data row82 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row82_col3\" class=\"data row82 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row82_col4\" class=\"data row82 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row82_col5\" class=\"data row82 col5\" >-0.0045</td>\n",
       "      <td id=\"T_8c258_row82_col6\" class=\"data row82 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row82_col7\" class=\"data row82 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row82_col8\" class=\"data row82 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row83\" class=\"row_heading level0 row83\" >84</th>\n",
       "      <td id=\"T_8c258_row83_col0\" class=\"data row83 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row83_col1\" class=\"data row83 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row83_col2\" class=\"data row83 col2\" >H2</td>\n",
       "      <td id=\"T_8c258_row83_col3\" class=\"data row83 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row83_col4\" class=\"data row83 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row83_col5\" class=\"data row83 col5\" >0.0196</td>\n",
       "      <td id=\"T_8c258_row83_col6\" class=\"data row83 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row83_col7\" class=\"data row83 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row83_col8\" class=\"data row83 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row84\" class=\"row_heading level0 row84\" >85</th>\n",
       "      <td id=\"T_8c258_row84_col0\" class=\"data row84 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row84_col1\" class=\"data row84 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row84_col2\" class=\"data row84 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row84_col3\" class=\"data row84 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row84_col4\" class=\"data row84 col4\" >0.0626</td>\n",
       "      <td id=\"T_8c258_row84_col5\" class=\"data row84 col5\" >-0.0090</td>\n",
       "      <td id=\"T_8c258_row84_col6\" class=\"data row84 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row84_col7\" class=\"data row84 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row84_col8\" class=\"data row84 col8\" >114.45 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row85\" class=\"row_heading level0 row85\" >86</th>\n",
       "      <td id=\"T_8c258_row85_col0\" class=\"data row85 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row85_col1\" class=\"data row85 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row85_col2\" class=\"data row85 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row85_col3\" class=\"data row85 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row85_col4\" class=\"data row85 col4\" >0.0626</td>\n",
       "      <td id=\"T_8c258_row85_col5\" class=\"data row85 col5\" >0.1494</td>\n",
       "      <td id=\"T_8c258_row85_col6\" class=\"data row85 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row85_col7\" class=\"data row85 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row85_col8\" class=\"data row85 col8\" >138.81 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row86\" class=\"row_heading level0 row86\" >87</th>\n",
       "      <td id=\"T_8c258_row86_col0\" class=\"data row86 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row86_col1\" class=\"data row86 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row86_col2\" class=\"data row86 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row86_col3\" class=\"data row86 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row86_col4\" class=\"data row86 col4\" >0.0626</td>\n",
       "      <td id=\"T_8c258_row86_col5\" class=\"data row86 col5\" >0.1066</td>\n",
       "      <td id=\"T_8c258_row86_col6\" class=\"data row86 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row86_col7\" class=\"data row86 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row86_col8\" class=\"data row86 col8\" >70.41 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row87\" class=\"row_heading level0 row87\" >88</th>\n",
       "      <td id=\"T_8c258_row87_col0\" class=\"data row87 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row87_col1\" class=\"data row87 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row87_col2\" class=\"data row87 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row87_col3\" class=\"data row87 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row87_col4\" class=\"data row87 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row87_col5\" class=\"data row87 col5\" >-0.0680</td>\n",
       "      <td id=\"T_8c258_row87_col6\" class=\"data row87 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row87_col7\" class=\"data row87 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row87_col8\" class=\"data row87 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row88\" class=\"row_heading level0 row88\" >89</th>\n",
       "      <td id=\"T_8c258_row88_col0\" class=\"data row88 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row88_col1\" class=\"data row88 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row88_col2\" class=\"data row88 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row88_col3\" class=\"data row88 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row88_col4\" class=\"data row88 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row88_col5\" class=\"data row88 col5\" >-0.0162</td>\n",
       "      <td id=\"T_8c258_row88_col6\" class=\"data row88 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row88_col7\" class=\"data row88 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row88_col8\" class=\"data row88 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row89\" class=\"row_heading level0 row89\" >90</th>\n",
       "      <td id=\"T_8c258_row89_col0\" class=\"data row89 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row89_col1\" class=\"data row89 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row89_col2\" class=\"data row89 col2\" >H3</td>\n",
       "      <td id=\"T_8c258_row89_col3\" class=\"data row89 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row89_col4\" class=\"data row89 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row89_col5\" class=\"data row89 col5\" >-0.0108</td>\n",
       "      <td id=\"T_8c258_row89_col6\" class=\"data row89 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row89_col7\" class=\"data row89 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row89_col8\" class=\"data row89 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row90\" class=\"row_heading level0 row90\" >91</th>\n",
       "      <td id=\"T_8c258_row90_col0\" class=\"data row90 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row90_col1\" class=\"data row90 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row90_col2\" class=\"data row90 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row90_col3\" class=\"data row90 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row90_col4\" class=\"data row90 col4\" >0.0213</td>\n",
       "      <td id=\"T_8c258_row90_col5\" class=\"data row90 col5\" >0.0407</td>\n",
       "      <td id=\"T_8c258_row90_col6\" class=\"data row90 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row90_col7\" class=\"data row90 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row90_col8\" class=\"data row90 col8\" >91.23 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row91\" class=\"row_heading level0 row91\" >92</th>\n",
       "      <td id=\"T_8c258_row91_col0\" class=\"data row91 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row91_col1\" class=\"data row91 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row91_col2\" class=\"data row91 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row91_col3\" class=\"data row91 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row91_col4\" class=\"data row91 col4\" >0.0213</td>\n",
       "      <td id=\"T_8c258_row91_col5\" class=\"data row91 col5\" >0.0120</td>\n",
       "      <td id=\"T_8c258_row91_col6\" class=\"data row91 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row91_col7\" class=\"data row91 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row91_col8\" class=\"data row91 col8\" >43.62 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row92\" class=\"row_heading level0 row92\" >93</th>\n",
       "      <td id=\"T_8c258_row92_col0\" class=\"data row92 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row92_col1\" class=\"data row92 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row92_col2\" class=\"data row92 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row92_col3\" class=\"data row92 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row92_col4\" class=\"data row92 col4\" >0.0213</td>\n",
       "      <td id=\"T_8c258_row92_col5\" class=\"data row92 col5\" >0.0176</td>\n",
       "      <td id=\"T_8c258_row92_col6\" class=\"data row92 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row92_col7\" class=\"data row92 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row92_col8\" class=\"data row92 col8\" >17.18 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row93\" class=\"row_heading level0 row93\" >94</th>\n",
       "      <td id=\"T_8c258_row93_col0\" class=\"data row93 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row93_col1\" class=\"data row93 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row93_col2\" class=\"data row93 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row93_col3\" class=\"data row93 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row93_col4\" class=\"data row93 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row93_col5\" class=\"data row93 col5\" >0.0044</td>\n",
       "      <td id=\"T_8c258_row93_col6\" class=\"data row93 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row93_col7\" class=\"data row93 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row93_col8\" class=\"data row93 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row94\" class=\"row_heading level0 row94\" >95</th>\n",
       "      <td id=\"T_8c258_row94_col0\" class=\"data row94 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row94_col1\" class=\"data row94 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row94_col2\" class=\"data row94 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row94_col3\" class=\"data row94 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row94_col4\" class=\"data row94 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row94_col5\" class=\"data row94 col5\" >0.0004</td>\n",
       "      <td id=\"T_8c258_row94_col6\" class=\"data row94 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row94_col7\" class=\"data row94 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row94_col8\" class=\"data row94 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row95\" class=\"row_heading level0 row95\" >96</th>\n",
       "      <td id=\"T_8c258_row95_col0\" class=\"data row95 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row95_col1\" class=\"data row95 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row95_col2\" class=\"data row95 col2\" >C1</td>\n",
       "      <td id=\"T_8c258_row95_col3\" class=\"data row95 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row95_col4\" class=\"data row95 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row95_col5\" class=\"data row95 col5\" >-0.0040</td>\n",
       "      <td id=\"T_8c258_row95_col6\" class=\"data row95 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row95_col7\" class=\"data row95 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row95_col8\" class=\"data row95 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row96\" class=\"row_heading level0 row96\" >97</th>\n",
       "      <td id=\"T_8c258_row96_col0\" class=\"data row96 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row96_col1\" class=\"data row96 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row96_col2\" class=\"data row96 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row96_col3\" class=\"data row96 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row96_col4\" class=\"data row96 col4\" >0.0439</td>\n",
       "      <td id=\"T_8c258_row96_col5\" class=\"data row96 col5\" >0.1750</td>\n",
       "      <td id=\"T_8c258_row96_col6\" class=\"data row96 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row96_col7\" class=\"data row96 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row96_col8\" class=\"data row96 col8\" >298.75 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row97\" class=\"row_heading level0 row97\" >98</th>\n",
       "      <td id=\"T_8c258_row97_col0\" class=\"data row97 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row97_col1\" class=\"data row97 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row97_col2\" class=\"data row97 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row97_col3\" class=\"data row97 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row97_col4\" class=\"data row97 col4\" >0.0439</td>\n",
       "      <td id=\"T_8c258_row97_col5\" class=\"data row97 col5\" >-0.0032</td>\n",
       "      <td id=\"T_8c258_row97_col6\" class=\"data row97 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row97_col7\" class=\"data row97 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row97_col8\" class=\"data row97 col8\" >107.35 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row98\" class=\"row_heading level0 row98\" >99</th>\n",
       "      <td id=\"T_8c258_row98_col0\" class=\"data row98 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row98_col1\" class=\"data row98 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row98_col2\" class=\"data row98 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row98_col3\" class=\"data row98 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row98_col4\" class=\"data row98 col4\" >0.0439</td>\n",
       "      <td id=\"T_8c258_row98_col5\" class=\"data row98 col5\" >0.0861</td>\n",
       "      <td id=\"T_8c258_row98_col6\" class=\"data row98 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row98_col7\" class=\"data row98 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row98_col8\" class=\"data row98 col8\" >96.29 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row99\" class=\"row_heading level0 row99\" >100</th>\n",
       "      <td id=\"T_8c258_row99_col0\" class=\"data row99 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row99_col1\" class=\"data row99 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row99_col2\" class=\"data row99 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row99_col3\" class=\"data row99 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row99_col4\" class=\"data row99 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row99_col5\" class=\"data row99 col5\" >0.0669</td>\n",
       "      <td id=\"T_8c258_row99_col6\" class=\"data row99 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row99_col7\" class=\"data row99 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row99_col8\" class=\"data row99 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row100\" class=\"row_heading level0 row100\" >101</th>\n",
       "      <td id=\"T_8c258_row100_col0\" class=\"data row100 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row100_col1\" class=\"data row100 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row100_col2\" class=\"data row100 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row100_col3\" class=\"data row100 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row100_col4\" class=\"data row100 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row100_col5\" class=\"data row100 col5\" >0.0994</td>\n",
       "      <td id=\"T_8c258_row100_col6\" class=\"data row100 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row100_col7\" class=\"data row100 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row100_col8\" class=\"data row100 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row101\" class=\"row_heading level0 row101\" >102</th>\n",
       "      <td id=\"T_8c258_row101_col0\" class=\"data row101 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row101_col1\" class=\"data row101 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row101_col2\" class=\"data row101 col2\" >H11</td>\n",
       "      <td id=\"T_8c258_row101_col3\" class=\"data row101 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row101_col4\" class=\"data row101 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row101_col5\" class=\"data row101 col5\" >0.0272</td>\n",
       "      <td id=\"T_8c258_row101_col6\" class=\"data row101 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row101_col7\" class=\"data row101 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row101_col8\" class=\"data row101 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row102\" class=\"row_heading level0 row102\" >103</th>\n",
       "      <td id=\"T_8c258_row102_col0\" class=\"data row102 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row102_col1\" class=\"data row102 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row102_col2\" class=\"data row102 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row102_col3\" class=\"data row102 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row102_col4\" class=\"data row102 col4\" >0.0411</td>\n",
       "      <td id=\"T_8c258_row102_col5\" class=\"data row102 col5\" >0.0595</td>\n",
       "      <td id=\"T_8c258_row102_col6\" class=\"data row102 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row102_col7\" class=\"data row102 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row102_col8\" class=\"data row102 col8\" >44.83 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row103\" class=\"row_heading level0 row103\" >104</th>\n",
       "      <td id=\"T_8c258_row103_col0\" class=\"data row103 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row103_col1\" class=\"data row103 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row103_col2\" class=\"data row103 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row103_col3\" class=\"data row103 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row103_col4\" class=\"data row103 col4\" >0.0411</td>\n",
       "      <td id=\"T_8c258_row103_col5\" class=\"data row103 col5\" >0.1421</td>\n",
       "      <td id=\"T_8c258_row103_col6\" class=\"data row103 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row103_col7\" class=\"data row103 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row103_col8\" class=\"data row103 col8\" >246.18 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row104\" class=\"row_heading level0 row104\" >105</th>\n",
       "      <td id=\"T_8c258_row104_col0\" class=\"data row104 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row104_col1\" class=\"data row104 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row104_col2\" class=\"data row104 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row104_col3\" class=\"data row104 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row104_col4\" class=\"data row104 col4\" >0.0411</td>\n",
       "      <td id=\"T_8c258_row104_col5\" class=\"data row104 col5\" >0.0225</td>\n",
       "      <td id=\"T_8c258_row104_col6\" class=\"data row104 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row104_col7\" class=\"data row104 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row104_col8\" class=\"data row104 col8\" >45.09 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row105\" class=\"row_heading level0 row105\" >106</th>\n",
       "      <td id=\"T_8c258_row105_col0\" class=\"data row105 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row105_col1\" class=\"data row105 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row105_col2\" class=\"data row105 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row105_col3\" class=\"data row105 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row105_col4\" class=\"data row105 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row105_col5\" class=\"data row105 col5\" >0.0332</td>\n",
       "      <td id=\"T_8c258_row105_col6\" class=\"data row105 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row105_col7\" class=\"data row105 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row105_col8\" class=\"data row105 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row106\" class=\"row_heading level0 row106\" >107</th>\n",
       "      <td id=\"T_8c258_row106_col0\" class=\"data row106 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row106_col1\" class=\"data row106 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row106_col2\" class=\"data row106 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row106_col3\" class=\"data row106 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row106_col4\" class=\"data row106 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row106_col5\" class=\"data row106 col5\" >0.0048</td>\n",
       "      <td id=\"T_8c258_row106_col6\" class=\"data row106 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row106_col7\" class=\"data row106 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row106_col8\" class=\"data row106 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row107\" class=\"row_heading level0 row107\" >108</th>\n",
       "      <td id=\"T_8c258_row107_col0\" class=\"data row107 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row107_col1\" class=\"data row107 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row107_col2\" class=\"data row107 col2\" >H12</td>\n",
       "      <td id=\"T_8c258_row107_col3\" class=\"data row107 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row107_col4\" class=\"data row107 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row107_col5\" class=\"data row107 col5\" >0.0092</td>\n",
       "      <td id=\"T_8c258_row107_col6\" class=\"data row107 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row107_col7\" class=\"data row107 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row107_col8\" class=\"data row107 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row108\" class=\"row_heading level0 row108\" >109</th>\n",
       "      <td id=\"T_8c258_row108_col0\" class=\"data row108 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row108_col1\" class=\"data row108 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row108_col2\" class=\"data row108 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row108_col3\" class=\"data row108 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row108_col4\" class=\"data row108 col4\" >0.0238</td>\n",
       "      <td id=\"T_8c258_row108_col5\" class=\"data row108 col5\" >-0.0015</td>\n",
       "      <td id=\"T_8c258_row108_col6\" class=\"data row108 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row108_col7\" class=\"data row108 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row108_col8\" class=\"data row108 col8\" >106.47 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row109\" class=\"row_heading level0 row109\" >110</th>\n",
       "      <td id=\"T_8c258_row109_col0\" class=\"data row109 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row109_col1\" class=\"data row109 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row109_col2\" class=\"data row109 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row109_col3\" class=\"data row109 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row109_col4\" class=\"data row109 col4\" >0.0238</td>\n",
       "      <td id=\"T_8c258_row109_col5\" class=\"data row109 col5\" >0.0577</td>\n",
       "      <td id=\"T_8c258_row109_col6\" class=\"data row109 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row109_col7\" class=\"data row109 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row109_col8\" class=\"data row109 col8\" >142.73 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row110\" class=\"row_heading level0 row110\" >111</th>\n",
       "      <td id=\"T_8c258_row110_col0\" class=\"data row110 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row110_col1\" class=\"data row110 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row110_col2\" class=\"data row110 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row110_col3\" class=\"data row110 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row110_col4\" class=\"data row110 col4\" >0.0238</td>\n",
       "      <td id=\"T_8c258_row110_col5\" class=\"data row110 col5\" >0.0229</td>\n",
       "      <td id=\"T_8c258_row110_col6\" class=\"data row110 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row110_col7\" class=\"data row110 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row110_col8\" class=\"data row110 col8\" >3.69 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row111\" class=\"row_heading level0 row111\" >112</th>\n",
       "      <td id=\"T_8c258_row111_col0\" class=\"data row111 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row111_col1\" class=\"data row111 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row111_col2\" class=\"data row111 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row111_col3\" class=\"data row111 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row111_col4\" class=\"data row111 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row111_col5\" class=\"data row111 col5\" >-0.0044</td>\n",
       "      <td id=\"T_8c258_row111_col6\" class=\"data row111 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row111_col7\" class=\"data row111 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row111_col8\" class=\"data row111 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row112\" class=\"row_heading level0 row112\" >113</th>\n",
       "      <td id=\"T_8c258_row112_col0\" class=\"data row112 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row112_col1\" class=\"data row112 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row112_col2\" class=\"data row112 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row112_col3\" class=\"data row112 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row112_col4\" class=\"data row112 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row112_col5\" class=\"data row112 col5\" >-0.0057</td>\n",
       "      <td id=\"T_8c258_row112_col6\" class=\"data row112 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row112_col7\" class=\"data row112 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row112_col8\" class=\"data row112 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row113\" class=\"row_heading level0 row113\" >114</th>\n",
       "      <td id=\"T_8c258_row113_col0\" class=\"data row113 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row113_col1\" class=\"data row113 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row113_col2\" class=\"data row113 col2\" >C2</td>\n",
       "      <td id=\"T_8c258_row113_col3\" class=\"data row113 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row113_col4\" class=\"data row113 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row113_col5\" class=\"data row113 col5\" >0.0032</td>\n",
       "      <td id=\"T_8c258_row113_col6\" class=\"data row113 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row113_col7\" class=\"data row113 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row113_col8\" class=\"data row113 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row114\" class=\"row_heading level0 row114\" >115</th>\n",
       "      <td id=\"T_8c258_row114_col0\" class=\"data row114 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row114_col1\" class=\"data row114 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row114_col2\" class=\"data row114 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row114_col3\" class=\"data row114 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row114_col4\" class=\"data row114 col4\" >0.0300</td>\n",
       "      <td id=\"T_8c258_row114_col5\" class=\"data row114 col5\" >0.1000</td>\n",
       "      <td id=\"T_8c258_row114_col6\" class=\"data row114 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row114_col7\" class=\"data row114 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row114_col8\" class=\"data row114 col8\" >232.95 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row115\" class=\"row_heading level0 row115\" >116</th>\n",
       "      <td id=\"T_8c258_row115_col0\" class=\"data row115 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row115_col1\" class=\"data row115 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row115_col2\" class=\"data row115 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row115_col3\" class=\"data row115 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row115_col4\" class=\"data row115 col4\" >0.0300</td>\n",
       "      <td id=\"T_8c258_row115_col5\" class=\"data row115 col5\" >0.0355</td>\n",
       "      <td id=\"T_8c258_row115_col6\" class=\"data row115 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row115_col7\" class=\"data row115 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row115_col8\" class=\"data row115 col8\" >18.36 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row116\" class=\"row_heading level0 row116\" >117</th>\n",
       "      <td id=\"T_8c258_row116_col0\" class=\"data row116 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row116_col1\" class=\"data row116 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row116_col2\" class=\"data row116 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row116_col3\" class=\"data row116 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row116_col4\" class=\"data row116 col4\" >0.0300</td>\n",
       "      <td id=\"T_8c258_row116_col5\" class=\"data row116 col5\" >0.0406</td>\n",
       "      <td id=\"T_8c258_row116_col6\" class=\"data row116 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row116_col7\" class=\"data row116 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row116_col8\" class=\"data row116 col8\" >35.32 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row117\" class=\"row_heading level0 row117\" >118</th>\n",
       "      <td id=\"T_8c258_row117_col0\" class=\"data row117 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row117_col1\" class=\"data row117 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row117_col2\" class=\"data row117 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row117_col3\" class=\"data row117 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row117_col4\" class=\"data row117 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row117_col5\" class=\"data row117 col5\" >-0.0565</td>\n",
       "      <td id=\"T_8c258_row117_col6\" class=\"data row117 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row117_col7\" class=\"data row117 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row117_col8\" class=\"data row117 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row118\" class=\"row_heading level0 row118\" >119</th>\n",
       "      <td id=\"T_8c258_row118_col0\" class=\"data row118 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row118_col1\" class=\"data row118 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row118_col2\" class=\"data row118 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row118_col3\" class=\"data row118 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row118_col4\" class=\"data row118 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row118_col5\" class=\"data row118 col5\" >0.0197</td>\n",
       "      <td id=\"T_8c258_row118_col6\" class=\"data row118 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row118_col7\" class=\"data row118 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row118_col8\" class=\"data row118 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row119\" class=\"row_heading level0 row119\" >120</th>\n",
       "      <td id=\"T_8c258_row119_col0\" class=\"data row119 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row119_col1\" class=\"data row119 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row119_col2\" class=\"data row119 col2\" >H21</td>\n",
       "      <td id=\"T_8c258_row119_col3\" class=\"data row119 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row119_col4\" class=\"data row119 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row119_col5\" class=\"data row119 col5\" >0.0041</td>\n",
       "      <td id=\"T_8c258_row119_col6\" class=\"data row119 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row119_col7\" class=\"data row119 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row119_col8\" class=\"data row119 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row120\" class=\"row_heading level0 row120\" >121</th>\n",
       "      <td id=\"T_8c258_row120_col0\" class=\"data row120 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row120_col1\" class=\"data row120 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row120_col2\" class=\"data row120 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row120_col3\" class=\"data row120 col3\" >adp_11</td>\n",
       "      <td id=\"T_8c258_row120_col4\" class=\"data row120 col4\" >0.0564</td>\n",
       "      <td id=\"T_8c258_row120_col5\" class=\"data row120 col5\" >-0.0161</td>\n",
       "      <td id=\"T_8c258_row120_col6\" class=\"data row120 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row120_col7\" class=\"data row120 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row120_col8\" class=\"data row120 col8\" >128.56 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row121\" class=\"row_heading level0 row121\" >122</th>\n",
       "      <td id=\"T_8c258_row121_col0\" class=\"data row121 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row121_col1\" class=\"data row121 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row121_col2\" class=\"data row121 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row121_col3\" class=\"data row121 col3\" >adp_22</td>\n",
       "      <td id=\"T_8c258_row121_col4\" class=\"data row121 col4\" >0.0564</td>\n",
       "      <td id=\"T_8c258_row121_col5\" class=\"data row121 col5\" >0.0427</td>\n",
       "      <td id=\"T_8c258_row121_col6\" class=\"data row121 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row121_col7\" class=\"data row121 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row121_col8\" class=\"data row121 col8\" >24.34 % ↓</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row122\" class=\"row_heading level0 row122\" >123</th>\n",
       "      <td id=\"T_8c258_row122_col0\" class=\"data row122 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row122_col1\" class=\"data row122 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row122_col2\" class=\"data row122 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row122_col3\" class=\"data row122 col3\" >adp_33</td>\n",
       "      <td id=\"T_8c258_row122_col4\" class=\"data row122 col4\" >0.0564</td>\n",
       "      <td id=\"T_8c258_row122_col5\" class=\"data row122 col5\" >0.0786</td>\n",
       "      <td id=\"T_8c258_row122_col6\" class=\"data row122 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row122_col7\" class=\"data row122 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row122_col8\" class=\"data row122 col8\" >39.37 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row123\" class=\"row_heading level0 row123\" >124</th>\n",
       "      <td id=\"T_8c258_row123_col0\" class=\"data row123 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row123_col1\" class=\"data row123 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row123_col2\" class=\"data row123 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row123_col3\" class=\"data row123 col3\" >adp_12</td>\n",
       "      <td id=\"T_8c258_row123_col4\" class=\"data row123 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row123_col5\" class=\"data row123 col5\" >0.0173</td>\n",
       "      <td id=\"T_8c258_row123_col6\" class=\"data row123 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row123_col7\" class=\"data row123 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row123_col8\" class=\"data row123 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row124\" class=\"row_heading level0 row124\" >125</th>\n",
       "      <td id=\"T_8c258_row124_col0\" class=\"data row124 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row124_col1\" class=\"data row124 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row124_col2\" class=\"data row124 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row124_col3\" class=\"data row124 col3\" >adp_13</td>\n",
       "      <td id=\"T_8c258_row124_col4\" class=\"data row124 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row124_col5\" class=\"data row124 col5\" >-0.0255</td>\n",
       "      <td id=\"T_8c258_row124_col6\" class=\"data row124 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row124_col7\" class=\"data row124 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row124_col8\" class=\"data row124 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row125\" class=\"row_heading level0 row125\" >126</th>\n",
       "      <td id=\"T_8c258_row125_col0\" class=\"data row125 col0\" >taurine</td>\n",
       "      <td id=\"T_8c258_row125_col1\" class=\"data row125 col1\" >atom_site_aniso</td>\n",
       "      <td id=\"T_8c258_row125_col2\" class=\"data row125 col2\" >H22</td>\n",
       "      <td id=\"T_8c258_row125_col3\" class=\"data row125 col3\" >adp_23</td>\n",
       "      <td id=\"T_8c258_row125_col4\" class=\"data row125 col4\" >0.0000</td>\n",
       "      <td id=\"T_8c258_row125_col5\" class=\"data row125 col5\" >-0.0229</td>\n",
       "      <td id=\"T_8c258_row125_col6\" class=\"data row125 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row125_col7\" class=\"data row125 col7\" >Ų</td>\n",
       "      <td id=\"T_8c258_row125_col8\" class=\"data row125 col8\" >N/A</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row126\" class=\"row_heading level0 row126\" >127</th>\n",
       "      <td id=\"T_8c258_row126_col0\" class=\"data row126 col0\" >senju</td>\n",
       "      <td id=\"T_8c258_row126_col1\" class=\"data row126 col1\" >extinction</td>\n",
       "      <td id=\"T_8c258_row126_col2\" class=\"data row126 col2\" ></td>\n",
       "      <td id=\"T_8c258_row126_col3\" class=\"data row126 col3\" >radius</td>\n",
       "      <td id=\"T_8c258_row126_col4\" class=\"data row126 col4\" >2.0159</td>\n",
       "      <td id=\"T_8c258_row126_col5\" class=\"data row126 col5\" >8.7731</td>\n",
       "      <td id=\"T_8c258_row126_col6\" class=\"data row126 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row126_col7\" class=\"data row126 col7\" >μm</td>\n",
       "      <td id=\"T_8c258_row126_col8\" class=\"data row126 col8\" >335.19 % ↑</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_8c258_level0_row127\" class=\"row_heading level0 row127\" >128</th>\n",
       "      <td id=\"T_8c258_row127_col0\" class=\"data row127 col0\" >senju</td>\n",
       "      <td id=\"T_8c258_row127_col1\" class=\"data row127 col1\" >linked_crystal</td>\n",
       "      <td id=\"T_8c258_row127_col2\" class=\"data row127 col2\" ></td>\n",
       "      <td id=\"T_8c258_row127_col3\" class=\"data row127 col3\" >scale</td>\n",
       "      <td id=\"T_8c258_row127_col4\" class=\"data row127 col4\" >1.3517</td>\n",
       "      <td id=\"T_8c258_row127_col5\" class=\"data row127 col5\" >1.6222</td>\n",
       "      <td id=\"T_8c258_row127_col6\" class=\"data row127 col6\" >N/A</td>\n",
       "      <td id=\"T_8c258_row127_col7\" class=\"data row127 col7\" ></td>\n",
       "      <td id=\"T_8c258_row127_col8\" class=\"data row127 col8\" >20.01 % ↑</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b4c744410>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ \u001b[31mRed fitted value:\u001b[0m outside expected physical limits (consider adding constraints)                                               \n"
     ]
    }
   ],
   "source": [
    "project.analysis.display.fit_results()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "34",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:57:57.392320Z",
     "iopub.status.busy": "2026-04-14T14:57:57.389420Z",
     "iopub.status.idle": "2026-04-14T14:57:57.399060Z",
     "shell.execute_reply": "2026-04-14T14:57:57.398173Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "⚠️ Correlation matrix is unavailable for this fit. Use the lmfit minimizer and ensure covariance estimation succeeds.             \n"
     ]
    }
   ],
   "source": [
    "project.plotter.plot_param_correlations()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "35",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2026-04-14T14:57:57.401597Z",
     "iopub.status.busy": "2026-04-14T14:57:57.401390Z",
     "iopub.status.idle": "2026-04-14T14:57:57.470517Z",
     "shell.execute_reply": "2026-04-14T14:57:57.468977Z"
    }
   },
   "outputs": [
    {
     "data": {
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       "      <th id=\"T_6e1ef_level0_row16\" class=\"row_heading level0 row16\" >17</th>\n",
       "      <td id=\"T_6e1ef_row16_col0\" class=\"data row16 col0\" >_atom_site.fract_y</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row17\" class=\"row_heading level0 row17\" >18</th>\n",
       "      <td id=\"T_6e1ef_row17_col0\" class=\"data row17 col0\" >_atom_site.fract_z</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row18\" class=\"row_heading level0 row18\" >19</th>\n",
       "      <td id=\"T_6e1ef_row18_col0\" class=\"data row18 col0\" >_atom_site.Wyckoff_letter</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row19\" class=\"row_heading level0 row19\" >20</th>\n",
       "      <td id=\"T_6e1ef_row19_col0\" class=\"data row19 col0\" >_atom_site.occupancy</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row20\" class=\"row_heading level0 row20\" >21</th>\n",
       "      <td id=\"T_6e1ef_row20_col0\" class=\"data row20 col0\" >_atom_site.U_iso_or_equiv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row21\" class=\"row_heading level0 row21\" >22</th>\n",
       "      <td id=\"T_6e1ef_row21_col0\" class=\"data row21 col0\" >_atom_site.adp_type</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row22\" class=\"row_heading level0 row22\" >23</th>\n",
       "      <td id=\"T_6e1ef_row22_col0\" class=\"data row22 col0\" >S1 S 0.00000000() 0.00000000() 0.00000000() e 1.00000000 0.00836465 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row23\" class=\"row_heading level0 row23\" >24</th>\n",
       "      <td id=\"T_6e1ef_row23_col0\" class=\"data row23 col0\" >O1 O 0.00000000() 0.24088523() 0.35245565() e 1.00000000 0.05065337 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row24\" class=\"row_heading level0 row24\" >25</th>\n",
       "      <td id=\"T_6e1ef_row24_col0\" class=\"data row24 col0\" >O2 O 0.94594091() 0.33951940() 0.29573061() e 1.00000000 0.03036067 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row25\" class=\"row_heading level0 row25\" >26</th>\n",
       "      <td id=\"T_6e1ef_row25_col0\" class=\"data row25 col0\" >O3 O 0.23240086() 0.41415861() 0.51065687() e 1.00000000 0.03610452 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row26\" class=\"row_heading level0 row26\" >27</th>\n",
       "      <td id=\"T_6e1ef_row26_col0\" class=\"data row26 col0\" >N1 N 0.25696713() 0.62690168() 0.33077980() e 1.00000000 0.02662629 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row27\" class=\"row_heading level0 row27\" >28</th>\n",
       "      <td id=\"T_6e1ef_row27_col0\" class=\"data row27 col0\" >H1 H 0.14332385() 0.58980607() 0.42285223() e 1.00000000 0.04170629 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row28\" class=\"row_heading level0 row28\" >29</th>\n",
       "      <td id=\"T_6e1ef_row28_col0\" class=\"data row28 col0\" >H2 H 0.16863281() 0.69702174() 0.29820159() e 1.00000000 0.07286808 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row29\" class=\"row_heading level0 row29\" >30</th>\n",
       "      <td id=\"T_6e1ef_row29_col0\" class=\"data row29 col0\" >H3 H 0.43583115() 0.63292140() 0.36289286() e 1.00000000 0.08231988 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row30\" class=\"row_heading level0 row30\" >31</th>\n",
       "      <td id=\"T_6e1ef_row30_col0\" class=\"data row30 col0\" >C1 C 0.35513102() 0.44116656() 0.20238221() e 1.00000000 0.02346404 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row31\" class=\"row_heading level0 row31\" >32</th>\n",
       "      <td id=\"T_6e1ef_row31_col0\" class=\"data row31 col0\" >H11 H 0.52032055() 0.44500014() 0.23379243() e 1.00000000 0.08596784 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row32\" class=\"row_heading level0 row32\" >33</th>\n",
       "      <td id=\"T_6e1ef_row32_col0\" class=\"data row32 col0\" >H12 H 0.32383074() 0.37759397() 0.08486623() e 1.00000000 0.07470661 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row33\" class=\"row_heading level0 row33\" >34</th>\n",
       "      <td id=\"T_6e1ef_row33_col0\" class=\"data row33 col0\" >C2 C 0.20576669() 0.55819824() 0.17803219() e 1.00000000 0.02635411 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row34\" class=\"row_heading level0 row34\" >35</th>\n",
       "      <td id=\"T_6e1ef_row34_col0\" class=\"data row34 col0\" >H21 H 0.27166013() 0.60268895() 0.07167063() e 1.00000000 0.05872228 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row35\" class=\"row_heading level0 row35\" >36</th>\n",
       "      <td id=\"T_6e1ef_row35_col0\" class=\"data row35 col0\" >H22 H 1.00396601() 0.55973251() 0.16502313() e 1.00000000 0.03507002 Uani</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row36\" class=\"row_heading level0 row36\" >37</th>\n",
       "      <td id=\"T_6e1ef_row36_col0\" class=\"data row36 col0\" ></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row37\" class=\"row_heading level0 row37\" >38</th>\n",
       "      <td id=\"T_6e1ef_row37_col0\" class=\"data row37 col0\" >loop_</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row38\" class=\"row_heading level0 row38\" >39</th>\n",
       "      <td id=\"T_6e1ef_row38_col0\" class=\"data row38 col0\" >_atom_site_aniso.label</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row39\" class=\"row_heading level0 row39\" >40</th>\n",
       "      <td id=\"T_6e1ef_row39_col0\" class=\"data row39 col0\" >_atom_site_aniso.U_11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row40\" class=\"row_heading level0 row40\" >41</th>\n",
       "      <td id=\"T_6e1ef_row40_col0\" class=\"data row40 col0\" >_atom_site_aniso.U_22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row41\" class=\"row_heading level0 row41\" >42</th>\n",
       "      <td id=\"T_6e1ef_row41_col0\" class=\"data row41 col0\" >_atom_site_aniso.U_33</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row42\" class=\"row_heading level0 row42\" >43</th>\n",
       "      <td id=\"T_6e1ef_row42_col0\" class=\"data row42 col0\" >_atom_site_aniso.U_12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row43\" class=\"row_heading level0 row43\" >44</th>\n",
       "      <td id=\"T_6e1ef_row43_col0\" class=\"data row43 col0\" >_atom_site_aniso.U_13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row44\" class=\"row_heading level0 row44\" >45</th>\n",
       "      <td id=\"T_6e1ef_row44_col0\" class=\"data row44 col0\" >_atom_site_aniso.U_23</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row45\" class=\"row_heading level0 row45\" >46</th>\n",
       "      <td id=\"T_6e1ef_row45_col0\" class=\"data row45 col0\" >S1 -0.02223835() 0.01219193() 0.03514036() -0.01546471() 0.00539581() -0.00166425()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row46\" class=\"row_heading level0 row46\" >47</th>\n",
       "      <td id=\"T_6e1ef_row46_col0\" class=\"data row46 col0\" >O1 0.05393696() 0.05106816() 0.04695498() -0.01946728() 0.01438754() -0.00180620()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row47\" class=\"row_heading level0 row47\" >48</th>\n",
       "      <td id=\"T_6e1ef_row47_col0\" class=\"data row47 col0\" >O2 0.02046202() 0.00945439() 0.06116561() 0.00266856() 0.01315696() 0.00061963()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row48\" class=\"row_heading level0 row48\" >49</th>\n",
       "      <td id=\"T_6e1ef_row48_col0\" class=\"data row48 col0\" >O3 0.03786699() 0.05397759() 0.01646899() 0.01069631() -0.00470385() -0.00587536()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row49\" class=\"row_heading level0 row49\" >50</th>\n",
       "      <td id=\"T_6e1ef_row49_col0\" class=\"data row49 col0\" >N1 0.00864554() 0.03799397() 0.03323936() 0.00392830() 0.00452819() -0.00103891()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row50\" class=\"row_heading level0 row50\" >51</th>\n",
       "      <td id=\"T_6e1ef_row50_col0\" class=\"data row50 col0\" >H1 0.06231647() -0.00095525() 0.06375764() -0.02752084() 0.04152511() -0.00821223()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row51\" class=\"row_heading level0 row51\" >52</th>\n",
       "      <td id=\"T_6e1ef_row51_col0\" class=\"data row51 col0\" >H2 0.08349522() 0.10145135() 0.03365765() 0.05060330() -0.00445044() 0.01960713()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row52\" class=\"row_heading level0 row52\" >53</th>\n",
       "      <td id=\"T_6e1ef_row52_col0\" class=\"data row52 col0\" >H3 -0.00904052() 0.14939536() 0.10660481() -0.06798367() -0.01619589() -0.01082730()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row53\" class=\"row_heading level0 row53\" >54</th>\n",
       "      <td id=\"T_6e1ef_row53_col0\" class=\"data row53 col0\" >C1 0.04073814() 0.01201079() 0.01764318() 0.00435764() 0.00035072() -0.00400308()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row54\" class=\"row_heading level0 row54\" >55</th>\n",
       "      <td id=\"T_6e1ef_row54_col0\" class=\"data row54 col0\" >H11 0.17498888() -0.00322706() 0.08614171() 0.06693726() 0.09939752() 0.02717756()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row55\" class=\"row_heading level0 row55\" >56</th>\n",
       "      <td id=\"T_6e1ef_row55_col0\" class=\"data row55 col0\" >H12 0.05945894() 0.14211880() 0.02254210() 0.03315763() 0.00483620() 0.00918154()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row56\" class=\"row_heading level0 row56\" >57</th>\n",
       "      <td id=\"T_6e1ef_row56_col0\" class=\"data row56 col0\" >C2 -0.00153803() 0.05770478() 0.02289560() -0.00443173() -0.00570371() 0.00318423()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row57\" class=\"row_heading level0 row57\" >58</th>\n",
       "      <td id=\"T_6e1ef_row57_col0\" class=\"data row57 col0\" >H21 0.09998496() 0.03554367() 0.04063820() -0.05652886() 0.01973595() 0.00409792()</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th id=\"T_6e1ef_level0_row58\" class=\"row_heading level0 row58\" >59</th>\n",
       "      <td id=\"T_6e1ef_row58_col0\" class=\"data row58 col0\" >H22 -0.01611127() 0.04268867() 0.07863266() 0.01728118() -0.02552980() -0.02294091()</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n"
      ],
      "text/plain": [
       "<pandas.io.formats.style.Styler at 0x7f3b4c744f50>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "structure.show_as_cif()"
   ]
  }
 ],
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