<?xml version="1.0" encoding="ISO-8859-1"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<molecule id="mol0" xmlns="http://www.xml-cml.org/schema">
    <crystal z="4">
        <scalar dictRef="iucr:_cell_length_a" dataType="xsd:double" errorValue="0.0015">31.6406</scalar>
        <scalar dictRef="iucr:_cell_length_b" dataType="xsd:double" errorValue="3.0E-4">8.931</scalar>
        <scalar dictRef="iucr:_cell_length_c" dataType="xsd:double" errorValue="8.0E-4">18.6514</scalar>
        <scalar dictRef="iucr:_cell_angle_alpha" dataType="xsd:double"
        errorValue="0.0">90.0</scalar>
        <scalar dictRef="iucr:_cell_angle_beta" dataType="xsd:double" errorValue="0.0020">113.982</scalar>
        <scalar dictRef="iucr:_cell_angle_gamma" dataType="xsd:double"
        errorValue="0.0">90.0</scalar>
        <symmetry spaceGroup="C2/c">
            <transform3>1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0
                0.0 0.0 0.0 1.0</transform3>
            <transform3>-1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.5
                0.0 0.0 0.0 1.0</transform3>
            <transform3>1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.0
                0.0 0.0 0.0 1.0</transform3>
            <transform3>-1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 -1.0 0.5
                0.0 0.0 0.0 1.0</transform3>
            <transform3>-1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0
                0.0 0.0 0.0 0.0 1.0</transform3>
            <transform3>1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.5
                0.0 0.0 0.0 1.0</transform3>
            <transform3>-1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 -1.0
                0.0 0.0 0.0 0.0 1.0</transform3>
            <transform3>1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 1.0 0.5
                0.0 0.0 0.0 1.0</transform3>
        </symmetry>
    </crystal>
    <molecule id="mol0_sub1">
        <atomArray>
            <atom id="a23" elementType="H" xFract="0.1721" yFract="-0.3931"
            zFract="0.9253" x3="4.9752678160984845" y3="-3.5107760999999993"
            z3="15.044881072321981">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a36" elementType="H" xFract="-0.0653" yFract="0.3099"
            zFract="1.0214" x3="-1.8877686716515458" y3="2.7677169" z3="19.89031820173954">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a1" elementType="Sn" xFract="-0.013022" yFract="0.18222"
            zFract="0.82859" x3="-0.37645518594558086" y3="1.6274068199999998"
            z3="15.62183048256864">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.02497</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Sn1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a3" elementType="N" xFract="0.04889" yFract="0.202"
            zFract="0.8021" x3="1.4133692244570304" y3="1.8040620000000003"
            z3="14.331547385043706">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0221</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.1179" yFract="-0.244" zFract="0.6691"
            x3="-3.4083909094596825" y3="-2.179164" z3="13.99588228672422"
            id="a11_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.042</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H5</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="H" xFract="0.1141" yFract="0.3434" zFract="0.4751000000000001"
            x3="3.298536070986851" y3="3.0669054" z3="7.393918771202432"
            id="a35_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="Sn" xFract="0.013022" yFract="0.18222" zFract="0.67141"
            x3="0.37645518594558086" y3="1.6274068199999998" z3="12.355269517431358"
            id="a1_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.02497</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Sn1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="-0.0864" yFract="0.1007" zFract="0.661"
            x3="-2.4977521168559504" y3="0.8993516999999996" z3="13.439706182332253"
            id="a5_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0244</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="-0.1601" yFract="-0.0991" zFract="0.5905"
            x3="-4.628357799868491" y3="-0.8850621000000003" z3="13.07258732790965"
            id="a9_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0344</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C4</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="0.064" yFract="0.5675" zFract="0.5489"
            x3="1.8501867532266298" y3="5.0683425" z3="9.414693621235369"
            id="a27_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0262</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C11</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a28" elementType="C" xFract="-0.0585" yFract="0.7236"
            zFract="0.9473" x3="-1.6911863291212166" y3="6.4624716" z3="18.420799353870798">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0285</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C12</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.1891" yFract="-0.3295" zFract="0.6388"
            x3="-5.466723672424307" y3="-2.9427645000000004" z3="14.346398937349873"
            id="a22_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="H" xFract="0.0426" yFract="1.0022" zFract="0.5067"
            x3="1.2315305576164755" y3="8.9506482" z3="8.902815174822294"
            id="a42_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="Sn" xFract="-0.056077" yFract="0.4463" zFract="0.68837"
            x3="-1.621139415010777" y3="3.9859052999999993" z3="13.560231820787568"
            id="a2_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.02569</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Sn2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a26" elementType="H" xFract="-0.0517" yFract="0.3678"
            zFract="0.9128" x3="-1.4946039865908871" y3="3.2848218" z3="17.68987594600205">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.034</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="0.0745" yFract="0.9687" zFract="0.5213"
            x3="2.1537330174278737" y3="8.651459699999998" z3="8.764881726438045"
            id="a39_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.04</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C16</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="0.0929" yFract="0.9919" zFract="0.5767"
            x3="2.68566170898053" y3="8.8586589" z3="9.561539582793213"
            id="a41_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a20" elementType="C" xFract="0.1963" yFract="-0.3356"
            zFract="0.9174" x3="5.674869682162304" y3="-2.9972435999999996"
            z3="14.586315510789106">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.053</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C8</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="0.0061" yFract="0.7185" zFract="0.6721"
            x3="0.17634592491691317" y3="6.416923499999999" z3="12.457158049117746"
            id="a32_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.037</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H14</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="-0.0839" yFract="-0.0451" zFract="0.6857"
            x3="-2.4254791968080354" y3="-0.4027881000000002" z3="13.868244987380509"
            id="a12_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.032</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C6</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="N" xFract="-0.04889" yFract="0.202" zFract="0.6979"
            x3="-1.4133692244570304" y3="1.8040619999999998" z3="13.645552614956292"
            id="a3_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0221</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="-0.2052" yFract="0.229" zFract="0.4650000000000001"
            x3="-5.932161277532882" y3="2.0451989999999993" z3="11.311836608039101"
            id="a15_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.075</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C7</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a30" elementType="H" xFract="-0.0331" yFract="0.8813"
            zFract="0.8976" x3="-0.9568934614343976" y3="7.870890299999999"
            z3="17.16717290036108">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.039</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H13</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a31" elementType="C" xFract="-0.0209" yFract="0.679"
            zFract="0.859" x3="-0.6042016116005713" y3="6.064149" z3="16.290333078596575">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0308</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C14</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="0.0877" yFract="1.0204" zFract="0.4887999999999999"
            x3="2.5353340352808664" y3="9.113192399999999" z3="7.988955134692839"
            id="a40_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a10" elementType="C" xFract="0.1205" yFract="-0.1438"
            zFract="0.8494" x3="3.483554746309514" y3="-1.2842777999999997"
            z3="14.292831807325966">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0351</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C5</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a9" elementType="C" xFract="0.1601" yFract="-0.0991"
            zFract="0.9095" x3="4.628357799868491" y3="-0.8850620999999994"
            z3="14.90451267209035">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0344</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C4</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="0.0479" yFract="0.4727" zFract="0.5907"
            x3="1.3847491481180558" y3="4.2216837" z3="10.401373131924595"
            id="a25_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.028</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C10</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="0.0331" yFract="0.8813" zFract="0.6024"
            x3="0.9568934614343976" y3="7.870890299999999" z3="10.809927099638918"
            id="a30_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.039</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H13</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="O" xFract="-0.1984" yFract="-0.1879" zFract="0.5515"
            x3="-5.735578935002552" y3="-1.6781349000000003" z3="12.837732600170359"
            id="a19_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0472</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O8</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a29" elementType="C" xFract="-0.037" yFract="0.7764"
            zFract="0.901" x3="-1.0696392167091453" y3="6.934028399999999"
            z3="17.280742869285802">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0328</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C13</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="0.0517" yFract="0.3678" zFract="0.5872"
            x3="1.4946039865908871" y3="3.2848218" z3="10.287224053997946"
            id="a26_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.034</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a14" elementType="O" xFract="0.2029" yFract="0.0841"
            zFract="1.0005" x3="5.8656701910888" y3="0.7510971000000004"
            z3="16.0513688049165">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.05</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O7</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a8" elementType="C" xFract="0.1629" yFract="0.0485"
            zFract="0.9379" x3="4.709303470322156" y3="0.4331535000000004"
            z3="15.398203564144398">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0334</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C3</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="O" xFract="0.0859" yFract="0.522" zFract="0.5025"
            x3="2.4832975328463673" y3="4.661982" z3="8.267627872658094"
            id="a33_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0349</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O15</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a6" elementType="C" xFract="0.1268" yFract="0.1464"
            zFract="0.9021" x3="3.66568250483026" y3="1.3074984000000003"
            z3="15.194740634447573">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0298</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="0.037" yFract="0.7764" zFract="0.599"
            x3="1.0696392167091453" y3="6.934028399999999" z3="10.696357130714196"
            id="a29_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0328</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C13</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a13" elementType="H" xFract="0.0565" yFract="-0.0793"
            zFract="0.7725" x3="1.6333679930828842" y3="-0.7082282999999998"
            z3="13.681598986090597">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.038</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H6</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a22" elementType="H" xFract="0.1891" yFract="-0.3295"
            zFract="0.8612" x3="5.466723672424307" y3="-2.9427644999999996"
            z3="13.630701062650125">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a33" elementType="O" xFract="-0.0859" yFract="0.522"
            zFract="0.9975" x3="-2.4832975328463673" y3="4.661982" z3="19.709472127341904">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0349</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O15</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a24" elementType="C" xFract="-0.0263" yFract="0.5246"
            zFract="0.8622" x3="-0.7603111189040682" y3="4.685202599999999"
            z3="16.41946323249234">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0244</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C9</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.1782" yFract="0.2434" zFract="0.4528000000000001"
            x3="-5.151613741015398" y3="2.1738053999999996" z3="10.737061158560273"
            id="a17_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a5" elementType="C" xFract="0.0864" yFract="0.1007"
            zFract="0.839" x3="2.4977521168559504" y3="0.8993517000000001"
            z3="14.537393817667745">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0244</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C1</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a39" elementType="C" xFract="-0.0745" yFract="0.9687"
            zFract="0.9787" x3="-2.1537330174278737" y3="8.651459699999998"
            z3="19.212218273561955">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.04</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C16</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a11" elementType="H" xFract="0.1179" yFract="-0.244"
            zFract="0.8309" x3="3.4083909094596825" y3="-2.179163999999999"
            z3="13.981217713275779">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.042</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H5</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="H" xFract="0.0653" yFract="0.3099" zFract="0.4785999999999999"
            x3="1.8877686716515458" y3="2.7677169" z3="8.08678179826046"
            id="a36_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a21" elementType="H" xFract="0.2262" yFract="-0.3855"
            zFract="0.9445" x3="6.53925380593537" y3="-3.4429004999999995"
            z3="14.707245182366252">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="0.0947" yFract="0.3637" zFract="0.5037"
            x3="2.737698211415029" y3="3.2482047000000005" z3="8.176838824827959"
            id="a34_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.04</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C15</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a40" elementType="H" xFract="-0.0877" yFract="1.0204"
            zFract="1.0112" x3="-2.5353340352808664" y3="9.113192399999999"
            z3="19.98814486530716">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a16" elementType="H" xFract="0.2335" yFract="0.2363"
            zFract="1.0833" x3="6.750290732475283" y3="2.1103953000000004"
            z3="17.20217923950716">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="H" xFract="-0.2056" yFract="0.3063" zFract="0.5021"
            x3="-5.9437249447405485" y3="2.7355652999999993" z3="12.008947672031379"
            id="a18_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a19" elementType="O" xFract="0.1984" yFract="-0.1879"
            zFract="0.9485" x3="5.735578935002552" y3="-1.6781348999999994"
            z3="15.139367399829641">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0472</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O8</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a12" elementType="C" xFract="0.0839" yFract="-0.0451"
            zFract="0.8143" x3="2.4254791968080354" y3="-0.40278809999999976"
            z3="14.10885501261949">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.032</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C6</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.0565" yFract="-0.0793" zFract="0.7275"
            x3="-1.6333679930828842" y3="-0.7082283" z3="14.295501013909401"
            id="a13_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.038</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H6</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a27" elementType="C" xFract="-0.064" yFract="0.5675"
            zFract="0.9511" x3="-1.8501867532266298" y3="5.0683425" z3="18.56240637876463">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0262</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C11</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a7" elementType="H" xFract="0.1293" yFract="0.2466"
            zFract="0.9205" x3="3.7379554248781757" y3="2.2023846000000002"
            z3="15.505775619495829">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.036</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a15" elementType="C" xFract="0.2052" yFract="0.229"
            zFract="1.035" x3="5.932161277532882" y3="2.045199" z3="16.665263391960895">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.075</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C7</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.1721" yFract="-0.3931" zFract="0.5747"
            x3="-4.9752678160984845" y3="-3.5107761" z3="12.932218927678019"
            id="a23_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="N" xFract="0.0118" yFract="0.4254" zFract="0.6838"
            x3="0.3411281826261599" y3="3.7992473999999996" z3="12.60207566222777"
            id="a4_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0242</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="-0.1268" yFract="0.1464" zFract="0.5979"
            x3="-3.66568250483026" y3="1.3074983999999994" z3="12.782359365552427"
            id="a6_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0298</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.1293" yFract="0.2466" zFract="0.5795"
            x3="-3.7379554248781757" y3="2.2023845999999994" z3="12.471324380504171"
            id="a7_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.036</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a25" elementType="C" xFract="-0.0479" yFract="0.4727"
            zFract="0.9093" x3="-1.3847491481180558" y3="4.2216837" z3="17.575726868075403">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.028</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C10</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a17" elementType="H" xFract="0.1782" yFract="0.2434"
            zFract="1.0472" x3="5.151613741015398" y3="2.1738054000000004"
            z3="17.240038841439727">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="0.0209" yFract="0.679" zFract="0.641"
            x3="0.6042016116005713" y3="6.064149" z3="11.686766921403425"
            id="a31_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0308</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C14</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a32" elementType="H" xFract="-0.0061" yFract="0.7185"
            zFract="0.8279" x3="-0.17634592491691317" y3="6.416923499999999"
            z3="15.519941950882252">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.037</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H14</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a34" elementType="C" xFract="-0.0947" yFract="0.3637"
            zFract="0.9963" x3="-2.737698211415029" y3="3.2482046999999996"
            z3="19.80026117517204">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.04</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C15</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.2262" yFract="-0.3855" zFract="0.5555"
            x3="-6.53925380593537" y3="-3.4429005000000004" z3="13.269854817633744"
            id="a21_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.08</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H8A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a38" elementType="O" xFract="-0.075" yFract="0.811"
            zFract="0.9906" x3="-2.168187601437457" y3="7.243041" z3="19.440600088552305">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0353</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O16</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="0.0263" yFract="0.5246" zFract="0.6378"
            x3="0.7603111189040682" y3="4.685202599999999" z3="11.55763676750766"
            id="a24_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0244</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C9</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="C" xFract="-0.1963" yFract="-0.3356" zFract="0.5826"
            x3="-5.674869682162304" y3="-2.9972436000000005" z3="13.390784489210894"
            id="a20_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.053</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C8</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a41" elementType="H" xFract="-0.0929" yFract="0.9919"
            zFract="0.9233" x3="-2.68566170898053" y3="8.8586589" z3="18.415560417206784">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="O" xFract="-0.2029" yFract="0.0841" zFract="0.49950000000000006"
            x3="-5.8656701910888" y3="0.7510970999999993" z3="11.925731195083497"
            id="a14_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.05</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O7</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a4" elementType="N" xFract="-0.0118" yFract="0.4254"
            zFract="0.8162" x3="-0.3411281826261599" y3="3.7992473999999996"
            z3="15.375024337772228">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0242</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">N2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="O" xFract="0.075" yFract="0.811" zFract="0.5094"
            x3="2.168187601437457" y3="7.243041" z3="8.536499911447697"
            id="a38_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0353</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">O16</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a2" elementType="Sn" xFract="0.056077" yFract="0.4463"
            zFract="0.81163" x3="1.621139415010777" y3="3.9859052999999993"
            z3="14.41686817921243">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.02569</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">Sn2</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom elementType="H" xFract="-0.2335" yFract="0.2363" zFract="0.41670000000000007"
            x3="-6.750290732475283" y3="2.1103952999999995" z3="10.774920760492837"
            id="a16_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="-0.1629" yFract="0.0485" zFract="0.5621"
            x3="-4.709303470322156" y3="0.4331534999999995" z3="12.578896435855603"
            id="a8_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0334</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C3</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a35" elementType="H" xFract="-0.1141" yFract="0.3434"
            zFract="1.0249" x3="-3.298536070986851" y3="3.066905399999999"
            z3="20.583181228797567">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15A</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a37" elementType="H" xFract="-0.1107" yFract="0.3299"
            zFract="0.9419" x3="-3.2002448997216866" y3="2.9463368999999995"
            z3="18.991389974863196">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a18" elementType="H" xFract="0.2056" yFract="0.3063"
            zFract="0.9979" x3="5.9437249447405485" y3="2.7355653" z3="15.968152327968621">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.112</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H7C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="H" xFract="0.1107" yFract="0.3299" zFract="0.5581"
            x3="3.2002448997216866" y3="2.9463369000000004" z3="8.985710025136802"
            id="a37_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.059</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H15C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="-0.1205" yFract="-0.1438" zFract="0.6506"
            x3="-3.483554746309514" y3="-1.2842778000000001" z3="13.684268192674033"
            id="a10_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0351</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C5</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
            <atom id="a42" elementType="H" xFract="-0.0426" yFract="1.0022"
            zFract="0.9933" x3="-1.2315305576164755" y3="8.9506482" z3="19.074284825177706">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.06</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H16C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom elementType="C" xFract="0.0585" yFract="0.7236" zFract="0.5527"
            x3="1.6911863291212166" y3="6.4624716" z3="9.556300646129204"
            id="a28_1">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.0285</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C12</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">.</scalar>
            </atom>
        </atomArray>
        <bondArray>
            <bond atomRefs2="a9 a19" id="a9_a19"/>
            <bond atomRefs2="a33_1 a34_1" id="a33_1_a34_1"/>
            <bond atomRefs2="a27 a33" id="a27_a33"/>
            <bond atomRefs2="a6_1 a8_1" id="a6_1_a8_1"/>
            <bond atomRefs2="a15_1 a16_1" id="a15_1_a16_1"/>
            <bond atomRefs2="a1 a4" id="a1_a4"/>
            <bond atomRefs2="a42 a39" id="a42_a39"/>
            <bond atomRefs2="a33 a34" id="a33_a34"/>
            <bond atomRefs2="a2 a4" id="a2_a4"/>
            <bond atomRefs2="a28 a27" id="a28_a27"/>
            <bond atomRefs2="a25 a26" id="a25_a26"/>
            <bond atomRefs2="a3_1 a5_1" id="a3_1_a5_1"/>
            <bond atomRefs2="a1_1 a4_1" id="a1_1_a4_1"/>
            <bond atomRefs2="a8_1 a14_1" id="a8_1_a14_1"/>
            <bond atomRefs2="a27 a25" id="a27_a25"/>
            <bond atomRefs2="a41_1 a39_1" id="a41_1_a39_1"/>
            <bond atomRefs2="a15 a17" id="a15_a17"/>
            <bond atomRefs2="a6_1 a7_1" id="a6_1_a7_1"/>
            <bond atomRefs2="a1 a3_1" id="a1_a3_1"/>
            <bond atomRefs2="a28_1 a29_1" id="a28_1_a29_1"/>
            <bond atomRefs2="a30 a29" id="a30_a29"/>
            <bond atomRefs2="a35_1 a34_1" id="a35_1_a34_1"/>
            <bond atomRefs2="a24 a25" id="a24_a25"/>
            <bond atomRefs2="a15 a14" id="a15_a14"/>
            <bond atomRefs2="a35 a34" id="a35_a34"/>
            <bond atomRefs2="a10_1 a12_1" id="a10_1_a12_1"/>
            <bond atomRefs2="a13 a12" id="a13_a12"/>
            <bond atomRefs2="a9_1 a8_1" id="a9_1_a8_1"/>
            <bond atomRefs2="a2 a3" id="a2_a3"/>
            <bond atomRefs2="a20 a19" id="a20_a19"/>
            <bond atomRefs2="a38 a39" id="a38_a39"/>
            <bond atomRefs2="a32 a31" id="a32_a31"/>
            <bond atomRefs2="a40_1 a39_1" id="a40_1_a39_1"/>
            <bond atomRefs2="a22_1 a20_1" id="a22_1_a20_1"/>
            <bond atomRefs2="a42_1 a39_1" id="a42_1_a39_1"/>
            <bond atomRefs2="a29_1 a31_1" id="a29_1_a31_1"/>
            <bond atomRefs2="a2 a4_1" id="a2_a4_1"/>
            <bond atomRefs2="a6 a8" id="a6_a8"/>
            <bond atomRefs2="a41 a39" id="a41_a39"/>
            <bond atomRefs2="a10_1 a11_1" id="a10_1_a11_1"/>
            <bond atomRefs2="a28 a29" id="a28_a29"/>
            <bond atomRefs2="a32_1 a31_1" id="a32_1_a31_1"/>
            <bond atomRefs2="a2_1 a3_1" id="a2_1_a3_1"/>
            <bond atomRefs2="a3 a5" id="a3_a5"/>
            <bond atomRefs2="a27_1 a25_1" id="a27_1_a25_1"/>
            <bond atomRefs2="a6 a7" id="a6_a7"/>
            <bond atomRefs2="a37 a34" id="a37_a34"/>
            <bond atomRefs2="a13_1 a12_1" id="a13_1_a12_1"/>
            <bond atomRefs2="a21_1 a20_1" id="a21_1_a20_1"/>
            <bond atomRefs2="a40 a39" id="a40_a39"/>
            <bond atomRefs2="a10 a9" id="a10_a9"/>
            <bond atomRefs2="a6 a5" id="a6_a5"/>
            <bond atomRefs2="a9 a8" id="a9_a8"/>
            <bond atomRefs2="a10 a12" id="a10_a12"/>
            <bond atomRefs2="a38_1 a39_1" id="a38_1_a39_1"/>
            <bond atomRefs2="a15_1 a17_1" id="a15_1_a17_1"/>
            <bond atomRefs2="a8 a14" id="a8_a14"/>
            <bond atomRefs2="a6_1 a5_1" id="a6_1_a5_1"/>
            <bond atomRefs2="a1 a3" id="a1_a3"/>
            <bond atomRefs2="a9_1 a19_1" id="a9_1_a19_1"/>
            <bond atomRefs2="a22 a20" id="a22_a20"/>
            <bond atomRefs2="a20_1 a23_1" id="a20_1_a23_1"/>
            <bond atomRefs2="a12_1 a5_1" id="a12_1_a5_1"/>
            <bond atomRefs2="a1_1 a3_1" id="a1_1_a3_1"/>
            <bond atomRefs2="a12 a5" id="a12_a5"/>
            <bond atomRefs2="a15_1 a14_1" id="a15_1_a14_1"/>
            <bond atomRefs2="a4 a2_1" id="a4_a2_1"/>
            <bond atomRefs2="a20 a23" id="a20_a23"/>
            <bond atomRefs2="a24 a31" id="a24_a31"/>
            <bond atomRefs2="a28_1 a27_1" id="a28_1_a27_1"/>
            <bond atomRefs2="a24_1 a25_1" id="a24_1_a25_1"/>
            <bond atomRefs2="a25_1 a26_1" id="a25_1_a26_1"/>
            <bond atomRefs2="a15 a18" id="a15_a18"/>
            <bond atomRefs2="a37_1 a34_1" id="a37_1_a34_1"/>
            <bond atomRefs2="a38 a28" id="a38_a28"/>
            <bond atomRefs2="a20_1 a19_1" id="a20_1_a19_1"/>
            <bond atomRefs2="a3 a1_1" id="a3_a1_1"/>
            <bond atomRefs2="a29 a31" id="a29_a31"/>
            <bond atomRefs2="a21 a20" id="a21_a20"/>
            <bond atomRefs2="a24_1 a31_1" id="a24_1_a31_1"/>
            <bond atomRefs2="a24 a4" id="a24_a4"/>
            <bond atomRefs2="a36 a34" id="a36_a34"/>
            <bond atomRefs2="a2_1 a4_1" id="a2_1_a4_1"/>
            <bond atomRefs2="a36_1 a34_1" id="a36_1_a34_1"/>
            <bond atomRefs2="a38_1 a28_1" id="a38_1_a28_1"/>
            <bond atomRefs2="a27_1 a33_1" id="a27_1_a33_1"/>
            <bond atomRefs2="a30_1 a29_1" id="a30_1_a29_1"/>
            <bond atomRefs2="a24_1 a4_1" id="a24_1_a4_1"/>
            <bond atomRefs2="a10_1 a9_1" id="a10_1_a9_1"/>
            <bond atomRefs2="a10 a11" id="a10_a11"/>
            <bond atomRefs2="a15_1 a18_1" id="a15_1_a18_1"/>
            <bond atomRefs2="a15 a16" id="a15_a16"/>
        </bondArray>
    </molecule>
    <molecule id="mol0_sub2">
        <atomArray>
            <atom id="a56" elementType="C" xFract="-0.2043" yFract="0.1827"
            zFract="0.845" x3="-5.9061430263156325" y3="1.6316936999999991"
            z3="18.387794329056472">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C106</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">GD</scalar>
            </atom>
            <atom id="a45" elementType="H" xFract="-0.2057" yFract="-0.1005"
            zFract="0.7672" x3="-5.946615861542465" y3="-0.8975655000000006"
            z3="16.954719843029448">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.177</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10C</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a52" elementType="C" xFract="-0.1879" yFract="0.4137"
            zFract="0.7961" x3="-5.432032670801309" y3="3.6947546999999994"
            z3="17.264831785373037">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C104</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">G</scalar>
            </atom>
            <atom id="a50" elementType="C" xFract="-0.1687" yFract="0.3206"
            zFract="0.7549" x3="-4.876976644833319" y3="2.8632785999999992"
            z3="16.249476153743647">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C103</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">G</scalar>
            </atom>
            <atom id="a49" elementType="H" xFract="-0.1564" yFract="0.1247"
            zFract="0.7248" x3="-4.5213938781975775" y3="1.1136956999999994"
            z3="15.529887200981069">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.142</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H102</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a55" elementType="H" xFract="-0.2229" yFract="0.3855"
            zFract="0.868" x3="-6.443853551472121" y3="3.4429004999999995"
            z3="19.055978294697443">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.142</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H105</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a46" elementType="H" xFract="-0.1719" yFract="-0.091"
            zFract="0.8583" x3="-4.969485982494652" y3="-0.8127210000000004"
            z3="18.219183905681877">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.177</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10D</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a54" elementType="C" xFract="-0.2076" yFract="0.3334"
            zFract="0.8411" x3="-6.001543280778881" y3="2.977595399999999"
            z3="18.357492891992774">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C105</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">G</scalar>
            </atom>
            <atom id="a57" elementType="H" xFract="-0.216" yFract="0.1307"
            zFract="0.8775" x3="-6.244380292139875" y3="1.1672816999999993"
            z3="19.14443045583063">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.142</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H106</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a43" elementType="C" xFract="-0.178" yFract="-0.0523"
            zFract="0.8059" x3="-5.145831907411564" y3="-0.46709130000000043"
            z3="17.32029843656413">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C100</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">D</scalar>
            </atom>
            <atom id="a44" elementType="H" xFract="-0.1515" yFract="-0.074"
            zFract="0.7931" x3="-4.3797389549036625" y3="-0.6608940000000003"
            z3="16.74076230207565">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.177</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H10B</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a51" elementType="H" xFract="-0.1553" yFract="0.3687"
            zFract="0.7238" x3="-4.489593793376494" y3="3.2928596999999993"
            z3="15.4970894600023">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.142</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H103</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a53" elementType="H" xFract="-0.1875" yFract="0.5199"
            zFract="0.7939" x3="-5.4204690035936425" y3="4.643226899999999"
            z3="17.218654581380758">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.142</scalar>
                <scalar dictRef="iucr:_atom_site_calc_flag" dataType="xsd:string">calc</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">H104</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">R</scalar>
            </atom>
            <atom id="a48" elementType="C" xFract="-0.1682" yFract="0.1788"
            zFract="0.7564" x3="-4.8625220608237365" y3="1.5968627999999994"
            z3="16.271023098753297">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C102</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">GD</scalar>
            </atom>
            <atom id="a47" elementType="C" xFract="-0.1849" yFract="0.1023"
            zFract="0.8044" x3="-5.3453051667438105" y3="0.9136412999999993"
            z3="17.381057475430943">
                <scalar dictRef="iucr:_atom_site_u_iso_or_equiv" dataType="xsd:double">0.118</scalar>
                <scalar dictRef="iucr:_atom_site_label" dataType="xsd:string">C101</scalar>
                <scalar dictRef="iucr:_atom_site_refinement_flags" dataType="xsd:string">G</scalar>
            </atom>
        </atomArray>
        <bondArray>
            <bond atomRefs2="a57 a56" id="a57_a56"/>
            <bond atomRefs2="a47 a48" id="a47_a48"/>
            <bond atomRefs2="a48 a49" id="a48_a49"/>
            <bond atomRefs2="a54 a52" id="a54_a52"/>
            <bond atomRefs2="a50 a52" id="a50_a52"/>
            <bond atomRefs2="a43 a47" id="a43_a47"/>
            <bond atomRefs2="a55 a54" id="a55_a54"/>
            <bond atomRefs2="a53 a52" id="a53_a52"/>
            <bond atomRefs2="a56 a54" id="a56_a54"/>
            <bond atomRefs2="a43 a44" id="a43_a44"/>
            <bond atomRefs2="a43 a45" id="a43_a45"/>
            <bond atomRefs2="a50 a48" id="a50_a48"/>
            <bond atomRefs2="a43 a46" id="a43_a46"/>
            <bond atomRefs2="a47 a56" id="a47_a56"/>
            <bond atomRefs2="a51 a50" id="a51_a50"/>
        </bondArray>
    </molecule>
</molecule>