<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">19Mar24 (build Jun 10 2024 15:45:50) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.83796666"
                        y3="4.52040548"
                        yFract="0.32219339"
                        z3="10.68036383"
                        zFract="0.33911515"/>
                  <atom elementType="Mg"
                        id="a2"
                        x3="11.76791349"
                        xFract="0.97818465"
                        y3="1.3992888"
                        yFract="0.09973477"
                        z3="10.96684557"
                        zFract="0.34821131"/>
                  <atom elementType="Mg"
                        id="a3"
                        x3="8.81207328"
                        xFract="0.73248625"
                        y3="13.59561193"
                        yFract="0.96903172"
                        z3="12.34640536"
                        zFract="0.39201409"/>
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                        id="a4"
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                        xFract="0.98792487"
                        y3="7.11289045"
                        yFract="0.50697361"
                        z3="12.59164907"
                        zFract="0.39980089"/>
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                        id="a5"
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                        xFract="0.60958271"
                        y3="7.13208531"
                        yFract="0.50834173"
                        z3="15.82154222"
                        zFract="0.50235411"/>
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                        xFract="0.60613623"
                        y3="1.78402781"
                        yFract="0.12715717"
                        z3="14.01465122"
                        zFract="0.44498302"/>
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                        id="a7"
                        x3="10.33002946"
                        xFract="0.85866337"
                        y3="7.13862235"
                        yFract="0.50880766"
                        z3="15.82156112"
                        zFract="0.50235471"/>
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                        xFract="0.85520479"
                        y3="1.80385936"
                        yFract="0.12857067"
                        z3="13.98897634"
                        zFract="0.44416781"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="11.80329177"
                        xFract="0.9811254"
                        y3="12.43366066"
                        yFract="0.88621326"
                        z3="14.20472549"
                        zFract="0.45101812"/>
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                        id="a10"
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                        xFract="0.73341923"
                        y3="10.38248628"
                        yFract="0.74001513"
                        z3="15.64660436"
                        zFract="0.49679961"/>
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                        xFract="0.98361819"
                        y3="3.86189979"
                        yFract="0.27525818"
                        z3="15.90861054"
                        zFract="0.50511864"/>
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                        y3="3.88741339"
                        yFract="0.27707667"
                        z3="19.09158243"
                        zFract="0.60618205"/>
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                        y3="12.43460615"
                        yFract="0.88628065"
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                        zFract="0.55663196"/>
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                        xFract="0.85140754"
                        y3="3.88876"
                        yFract="0.27717265"
                        z3="19.10387737"
                        zFract="0.60657243"/>
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                        id="a15"
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                        xFract="0.85602754"
                        y3="12.44600392"
                        yFract="0.88709303"
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                        xFract="0.73100177"
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                        yFract="0.12741229"
                        z3="17.27475355"
                        zFract="0.54849542"/>
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                        yFract="0.04564325"
                        z3="19.1810686"
                        zFract="0.60902335"/>
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                        xFract="0.59020248"
                        y3="9.60998672"
                        yFract="0.68495497"
                        z3="21.00757174"
                        zFract="0.66701715"/>
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                        id="a21"
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                        yFract="0.73549255"
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                        yFract="0.88621946"
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                        zFract="0.45112219"/>
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                        id="a26"
                        x3="5.78177887"
                        xFract="0.48059899"
                        y3="0.61039409"
                        yFract="0.04350604"
                        z3="19.17630281"
                        zFract="0.60887203"/>
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                        id="a27"
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                        zFract="0.55017965"/>
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                        id="a38"
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               <formula concise="C2H5Mg48NO98Si24">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           y3="13.59561"
                           yFract="0.96903158"
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                           yFract="0.50697358"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           y3="7.16729"
                           yFract="0.51085096"
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                           y3="1.78761"
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                           z3="17.27475"
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                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="5.11897"
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                           y3="10.32251"
                           yFract="0.7357403"
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                           y3="10.31903"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
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                           yFract="0.88684685"
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                           y3="3.90574"
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                           z3="15.78862"
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           z3="10.68036"
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                           y3="13.59561"
                           yFract="0.96903158"
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                           zFract="0.39201424"/>
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                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
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                           y3="7.13209"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
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                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           y3="7.16729"
                           yFract="0.51085096"
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                           zFract="0.60824358"/>
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
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                           zFract="0.54849531"/>
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="5.11897"
                           yFract="0.36485627"
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                           y3="10.32251"
                           yFract="0.7357403"
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                           y3="10.31903"
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                           y3="1.80043"
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                           y3="7.12619"
                           yFract="0.50792154"
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                           yFract="0.88684685"
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                           y3="3.90574"
                           yFract="0.27838291"
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                           yFract="0.88647337"
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                           yFract="0.50723658"
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                           yFract="0.96875147"
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
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                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
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                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
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                           xFract="0.86943533"
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                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
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                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
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                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
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                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
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                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
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                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
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                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
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                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.60008595"
                           y3="5.88821"
                           yFract="0.41968411"
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                           xFract="0.62187"
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                           yFract="0.63727272"
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                     <atom elementType="O"
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                     <bond atomRefs2="a95 a165" order="S"/>
                     <bond atomRefs2="a96 a148" order="S"/>
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                     <bond atomRefs2="a99 a153" order="S"/>
                     <bond atomRefs2="a100 a152" order="S"/>
                     <bond atomRefs2="a101 a151" order="S"/>
                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
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                     <bond atomRefs2="a108 a148" order="S"/>
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                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
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                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
                           id="a48"
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
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                           xFract="0.37122829"
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                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
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                           xFract="0.8511707"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
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                           yFract="0.92603902"
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                           yFract="0.41943678"
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                           xFract="0.83639226"
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                           yFract="0.63310739"
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                           xFract="0.09486084"
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                           yFract="0.88586681"
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                           xFract="0.62169461"
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                           xFract="0.08372817"
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                           yFract="0.92688577"
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                           xFract="0.98087505"
                           y3="11.19707"
                           yFract="0.79807485"
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                           xFract="0.73322827"
                           y3="3.42064"
                           yFract="0.24380724"
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                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
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                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
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                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
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                           zFract="0.39447147"/>
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
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                           y3="7.11289"
                           yFract="0.50697358"
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                           y3="7.13209"
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                           z3="15.82154"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
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                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
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                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
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                           y3="12.79505"
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                           y3="5.11897"
                           yFract="0.36485627"
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                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
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                           y3="10.31903"
                           yFract="0.73549226"
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                           y3="12.43375"
                           yFract="0.88621963"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
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                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
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                           y3="3.90574"
                           yFract="0.27838291"
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                           yFract="0.88647337"
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                           yFract="0.69513189"
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                           yFract="0.36467238"
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                           xFract="0.35471424"
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                           z3="15.78862"
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                           yFract="0.12717728"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
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                           xFract="0.48838522"
                           y3="7.11658"
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
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                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
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                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
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                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
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                           xFract="0.48139374"
                           y3="9.14037"
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                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
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                           y3="3.93215"
                           yFract="0.28026529"
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                           y3="3.86239"
                           yFract="0.27529312"
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
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                           xFract="0.35471424"
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                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
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                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
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                     <atom elementType="O"
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
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                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
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                     <bond atomRefs2="a169 a170" order="S"/>
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                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
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                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
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                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
                           z3="13.85397"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
                           z3="19.16261"
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                           xFract="0.87042532"
                           y3="12.99242"
                           yFract="0.92603902"
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                           xFract="0.60008595"
                           y3="5.88821"
                           yFract="0.41968411"
                           z3="19.42891"
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                           xFract="0.62187"
                           y3="8.9410"
                           yFract="0.63727272"
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                     <atom elementType="O"
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                           xFract="0.8707121"
                           y3="5.88474"
                           yFract="0.41943678"
                           z3="19.47875"
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                           xFract="0.83639226"
                           y3="8.88256"
                           yFract="0.63310739"
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                     <atom elementType="O"
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                           x3="1.14121"
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                     <bond atomRefs2="a78 a161" order="S"/>
                     <bond atomRefs2="a80 a162" order="S"/>
                     <bond atomRefs2="a81 a163" order="S"/>
                     <bond atomRefs2="a82 a164" order="S"/>
                     <bond atomRefs2="a83 a163" order="S"/>
                     <bond atomRefs2="a85 a161" order="S"/>
                     <bond atomRefs2="a86 a162" order="S"/>
                     <bond atomRefs2="a87 a146" order="S"/>
                     <bond atomRefs2="a88 a160" order="S"/>
                     <bond atomRefs2="a89 a146" order="S"/>
                     <bond atomRefs2="a90 a160" order="S"/>
                     <bond atomRefs2="a91 a159" order="S"/>
                     <bond atomRefs2="a92 a158" order="S"/>
                     <bond atomRefs2="a94 a159" order="S"/>
                     <bond atomRefs2="a95 a165" order="S"/>
                     <bond atomRefs2="a96 a148" order="S"/>
                     <bond atomRefs2="a97 a166" order="S"/>
                     <bond atomRefs2="a98 a149" order="S"/>
                     <bond atomRefs2="a99 a153" order="S"/>
                     <bond atomRefs2="a100 a152" order="S"/>
                     <bond atomRefs2="a101 a151" order="S"/>
                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
                     <bond atomRefs2="a106 a155" order="S"/>
                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" order="S"/>
                     <bond atomRefs2="a110 a155" order="S"/>
                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
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                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
                           zFract="0.51093831"/>
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           zFract="0.38582655"/>
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.62187"
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                           xFract="0.8707121"
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                           yFract="0.41943678"
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                           xFract="0.83639226"
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                           yFract="0.63310739"
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                           xFract="0.09486084"
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                           yFract="0.88586681"
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                           xFract="0.62169461"
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                           xFract="0.08372817"
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                           yFract="0.92688577"
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                           x3="11.80028"
                           xFract="0.98087505"
                           y3="11.19707"
                           yFract="0.79807485"
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                           xFract="0.73322827"
                           y3="3.42064"
                           yFract="0.24380724"
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                           xFract="0.72144391"
                           y3="10.78007"
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                           xFract="0.98699125"
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                           yFract="0.30891155"
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                           xFract="0.73460645"
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                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
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                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
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                           yFract="0.38005075"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="7.13862"
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                           y3="10.38249"
                           yFract="0.7400154"
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                           y3="3.8619"
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                           z3="15.90861"
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                           z3="19.09158"
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                           y3="12.43461"
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                           yFract="0.27717265"
                           z3="19.10388"
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                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
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                           yFract="0.09973486"
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                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
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                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
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                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="12.79505"
                           yFract="0.9119714"
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                           y3="5.11897"
                           yFract="0.36485627"
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
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                           y3="10.31903"
                           yFract="0.73549226"
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                           y3="12.43375"
                           yFract="0.88621963"
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                           yFract="0.04350575"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
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                           y3="9.14037"
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                           yFract="0.88684685"
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                           y3="3.90574"
                           yFract="0.27838291"
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                           y3="12.43731"
                           yFract="0.88647337"
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                           yFract="0.36467238"
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                           yFract="0.12850158"
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                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           y3="1.78431"
                           yFract="0.12717728"
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                           xFract="0.10906324"
                           y3="7.12207"
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                           y3="7.11658"
                           yFract="0.50723658"
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                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
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                     <bond atomRefs2="a169 a175" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
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                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
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                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
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                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
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                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
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                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
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                     <atom elementType="Mg"
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                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
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                     <atom elementType="O"
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           x3="10.23989"
                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
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                     <atom elementType="O"
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
                           z3="13.85397"
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                     <atom elementType="O"
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                     <bond atomRefs2="a48 a89" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
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                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
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                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
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                     <bond atomRefs2="a137 a154" order="S"/>
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                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
                           z3="13.85397"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.60008595"
                           y3="5.88821"
                           yFract="0.41968411"
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                           xFract="0.62187"
                           y3="8.9410"
                           yFract="0.63727272"
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                     <atom elementType="O"
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                           xFract="0.8707121"
                           y3="5.88474"
                           yFract="0.41943678"
                           z3="19.47875"
                           zFract="0.61847511"/>
                     <atom elementType="O"
                           id="a58"
                           x3="10.0621"
                           xFract="0.83639226"
                           y3="8.88256"
                           yFract="0.63310739"
                           z3="18.9189"
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                           x3="1.14121"
                           xFract="0.09486084"
                           y3="12.4288"
                           yFract="0.88586681"
                           z3="12.37691"
                           zFract="0.39298265"/>
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                           xFract="0.62169461"
                           y3="1.8205"
                           yFract="0.12975674"
                           z3="19.14749"
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                     <atom elementType="O"
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                           x3="1.00728"
                           xFract="0.08372817"
                           y3="13.0043"
                           yFract="0.92688577"
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                     <bond atomRefs2="a92 a158" order="S"/>
                     <bond atomRefs2="a94 a159" order="S"/>
                     <bond atomRefs2="a95 a165" order="S"/>
                     <bond atomRefs2="a96 a148" order="S"/>
                     <bond atomRefs2="a97 a166" order="S"/>
                     <bond atomRefs2="a98 a149" order="S"/>
                     <bond atomRefs2="a99 a153" order="S"/>
                     <bond atomRefs2="a100 a152" order="S"/>
                     <bond atomRefs2="a101 a151" order="S"/>
                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
                     <bond atomRefs2="a106 a155" order="S"/>
                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" order="S"/>
                     <bond atomRefs2="a110 a155" order="S"/>
                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
                           zFract="0.51093831"/>
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
                           zFract="0.38582655"/>
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.09486084"
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                           yFract="0.88586681"
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                           yFract="0.92688577"
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                           xFract="0.98087505"
                           y3="11.19707"
                           yFract="0.79807485"
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                           xFract="0.73322827"
                           y3="3.42064"
                           yFract="0.24380724"
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                           xFract="0.72144391"
                           y3="10.78007"
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                           yFract="0.30891155"
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                           xFract="0.98020259"
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                           xFract="0.73182016"
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                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
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                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
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                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
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                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           id="a27"
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                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
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                           zFract="0.56789311"/>
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                           xFract="0.35663438"
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                           yFract="0.88684685"
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
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                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
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                           yFract="0.28026529"
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                           yFract="0.27529312"
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                           y3="9.75277"
                           yFract="0.69513189"
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                           xFract="0.23045279"
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                           yFract="0.36467238"
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                           xFract="0.35471424"
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                           yFract="0.12850158"
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                           yFract="0.50794221"
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                           xFract="0.10640912"
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                           yFract="0.12717728"
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                           xFract="0.10906324"
                           y3="7.12207"
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                           xFract="0.48838522"
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                           xFract="0.23251008"
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                           yFract="0.96875147"
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                           xFract="0.47827995"
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                           yFract="0.10002922"
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                           yFract="0.3220476"
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                           xFract="0.36979193"
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                           yFract="0.73438678"
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                           xFract="0.23378436"
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                           yFract="0.73976379"
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                           yFract="0.91405122"
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                           xFract="0.86943533"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           yFract="0.96903158"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
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                           yFract="0.12857072"
                           z3="13.98898"
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           y3="3.88741"
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                           z3="19.09158"
                           zFract="0.60618197"/>
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                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
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                           y3="9.14373"
                           yFract="0.65172237"
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                           y3="7.16729"
                           yFract="0.51085096"
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                           y3="1.78761"
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                           yFract="0.0456433"
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                           yFract="0.36485627"
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                           yFract="0.7357403"
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                           y3="1.80043"
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                           yFract="0.88684685"
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                           yFract="0.88647337"
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
                           yFract="0.32219371"
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                           yFract="0.09973486"
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                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
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                           y3="7.11289"
                           yFract="0.50697358"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           y3="7.13862"
                           yFract="0.50880749"
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                           xFract="0.85520467"
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                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
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                           y3="12.79505"
                           yFract="0.9119714"
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                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
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                           y3="10.31903"
                           yFract="0.73549226"
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                           yFract="0.88621963"
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                           yFract="0.04350575"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
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                           yFract="0.88684685"
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                           y3="3.90574"
                           yFract="0.27838291"
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                           yFract="0.88647337"
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                           z3="15.78862"
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                           xFract="0.10906324"
                           y3="7.12207"
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                           yFract="0.50723658"
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                           xFract="0.23251008"
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                           yFract="0.96875147"
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
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                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
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                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
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                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                     <atom elementType="Mg"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
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                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
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                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           x3="10.52676"
                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
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                     <atom elementType="O"
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
                           z3="13.85397"
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                           x3="10.16853"
                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
                           z3="19.16261"
                           zFract="0.60843727"/>
                     <atom elementType="O"
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                           xFract="0.87042532"
                           y3="12.99242"
                           yFract="0.92603902"
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                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
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                     <bond atomRefs2="a116 a156" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
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                     <bond atomRefs2="a121 a159" order="S"/>
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                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
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                     <bond atomRefs2="a137 a154" order="S"/>
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                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
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                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.60008595"
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                           yFract="0.41968411"
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                           xFract="0.62187"
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                           xFract="0.8707121"
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                           yFract="0.41943678"
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                           xFract="0.83639226"
                           y3="8.88256"
                           yFract="0.63310739"
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                           xFract="0.09486084"
                           y3="12.4288"
                           yFract="0.88586681"
                           z3="12.37691"
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                           xFract="0.62169461"
                           y3="1.8205"
                           yFract="0.12975674"
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                           xFract="0.08372817"
                           y3="13.0043"
                           yFract="0.92688577"
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                           zFract="0.62254944"/>
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                           xFract="0.98087505"
                           y3="11.19707"
                           yFract="0.79807485"
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                     <atom elementType="O"
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                           x3="8.8210"
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                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
                     <bond atomRefs2="a106 a155" order="S"/>
                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" order="S"/>
                     <bond atomRefs2="a110 a155" order="S"/>
                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
                           zFract="0.51093831"/>
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
                           zFract="0.39447147"/>
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           zFract="0.38582655"/>
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.98087505"
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                           xFract="0.73322827"
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                           yFract="0.24380724"
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                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
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                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           y3="12.43375"
                           yFract="0.88621963"
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                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
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                           zFract="0.60311925"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           yFract="0.96903158"
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                           y3="7.11289"
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                           z3="15.82154"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           y3="7.16729"
                           yFract="0.51085096"
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                           y3="1.78761"
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                           z3="17.27475"
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                           y3="0.64038"
                           yFract="0.0456433"
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                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
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                           y3="10.32251"
                           yFract="0.7357403"
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                           y3="10.31903"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
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                           yFract="0.88684685"
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                           y3="3.90574"
                           yFract="0.27838291"
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                           y3="12.43731"
                           yFract="0.88647337"
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                           z3="15.78862"
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
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                           yFract="0.09973486"
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                     <atom elementType="Mg"
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                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
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                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
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                           y3="7.13209"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
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                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
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                           zFract="0.60824358"/>
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="12.79505"
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                           y3="5.11897"
                           yFract="0.36485627"
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                           y3="10.32251"
                           yFract="0.7357403"
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                           yFract="0.73549226"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
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                           yFract="0.88684685"
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                           zFract="0.55617975"/>
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                           yFract="0.27838291"
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                           yFract="0.88647337"
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                           yFract="0.50723658"
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                           yFract="0.96875147"
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
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                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
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                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
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                           xFract="0.86943533"
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                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
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                     <bond atomRefs2="a175 a177" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
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                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
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                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
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                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
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                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
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                           zFract="0.66268273"/>
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
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                           xFract="0.35471424"
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                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
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                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
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                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
                           y3="12.99242"
                           yFract="0.92603902"
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                           xFract="0.60008595"
                           y3="5.88821"
                           yFract="0.41968411"
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                           xFract="0.62187"
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                           yFract="0.63727272"
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                     <atom elementType="O"
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                     <bond atomRefs2="a75 a164" order="S"/>
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                     <bond atomRefs2="a99 a153" order="S"/>
                     <bond atomRefs2="a100 a152" order="S"/>
                     <bond atomRefs2="a101 a151" order="S"/>
                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
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                     <bond atomRefs2="a108 a148" order="S"/>
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                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
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                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
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                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
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                           id="a39"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
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                           xFract="0.37122829"
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                           yFract="0.14720494"
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                           xFract="0.87501621"
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                           yFract="0.38005075"
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                           xFract="0.8511707"
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                           xFract="0.98481924"
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                           xFract="0.62169461"
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                           xFract="0.98087505"
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                           xFract="0.73322827"
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                           yFract="0.24380724"
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                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
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                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           id="a48"
                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
                           zFract="0.39447147"/>
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
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                           yFract="0.13004968"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.55">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.52041"
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                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
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                           y3="7.11289"
                           yFract="0.50697358"
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                           y3="7.13209"
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                           z3="15.82154"
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                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
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                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
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                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
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                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
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                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
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                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
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                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
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                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
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                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
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                           y3="9.60999"
                           yFract="0.6849552"
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                           y3="12.79505"
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                           y3="5.11897"
                           yFract="0.36485627"
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                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
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                           y3="10.31903"
                           yFract="0.73549226"
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                           yFract="0.88621963"
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                           y3="1.80043"
                           yFract="0.12832624"
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                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
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                           y3="3.90574"
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                           yFract="0.69513189"
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                           yFract="0.36467238"
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                           yFract="0.12850158"
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                           z3="15.78862"
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                           yFract="0.12717728"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
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               <molecule id="calculation.position.56">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
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                     <atom elementType="Mg"
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                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
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                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
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                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
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                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
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                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
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                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
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                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
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                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
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                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
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                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
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                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
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                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
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                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
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                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
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                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
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                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
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                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
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                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
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                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
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                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
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                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
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                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
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                           y3="3.93215"
                           yFract="0.28026529"
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                           y3="3.86239"
                           yFract="0.27529312"
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
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                           xFract="0.35471424"
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                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
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                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
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                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
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                     <atom elementType="Mg"
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
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                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
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                     <bond atomRefs2="a169 a170" order="S"/>
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                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
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                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
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                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
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                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
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                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
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                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
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                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
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                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
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                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
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                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
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                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
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                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
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                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
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                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
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                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
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                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
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                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
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                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
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                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
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                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
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                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
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                           yFract="0.14720494"
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
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                           xFract="0.98481924"
                           y3="10.32573"
                           yFract="0.73596981"
                           z3="13.85397"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
                           z3="19.16261"
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                           xFract="0.87042532"
                           y3="12.99242"
                           yFract="0.92603902"
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                           xFract="0.60008595"
                           y3="5.88821"
                           yFract="0.41968411"
                           z3="19.42891"
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                           xFract="0.62187"
                           y3="8.9410"
                           yFract="0.63727272"
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                           xFract="0.8707121"
                           y3="5.88474"
                           yFract="0.41943678"
                           z3="19.47875"
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                           xFract="0.83639226"
                           y3="8.88256"
                           yFract="0.63310739"
                           z3="18.9189"
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                     <atom elementType="O"
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                           x3="1.14121"
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                     <bond atomRefs2="a78 a161" order="S"/>
                     <bond atomRefs2="a80 a162" order="S"/>
                     <bond atomRefs2="a81 a163" order="S"/>
                     <bond atomRefs2="a82 a164" order="S"/>
                     <bond atomRefs2="a83 a163" order="S"/>
                     <bond atomRefs2="a85 a161" order="S"/>
                     <bond atomRefs2="a86 a162" order="S"/>
                     <bond atomRefs2="a87 a146" order="S"/>
                     <bond atomRefs2="a88 a160" order="S"/>
                     <bond atomRefs2="a89 a146" order="S"/>
                     <bond atomRefs2="a90 a160" order="S"/>
                     <bond atomRefs2="a91 a159" order="S"/>
                     <bond atomRefs2="a92 a158" order="S"/>
                     <bond atomRefs2="a94 a159" order="S"/>
                     <bond atomRefs2="a95 a165" order="S"/>
                     <bond atomRefs2="a96 a148" order="S"/>
                     <bond atomRefs2="a97 a166" order="S"/>
                     <bond atomRefs2="a98 a149" order="S"/>
                     <bond atomRefs2="a99 a153" order="S"/>
                     <bond atomRefs2="a100 a152" order="S"/>
                     <bond atomRefs2="a101 a151" order="S"/>
                     <bond atomRefs2="a102 a152" order="S"/>
                     <bond atomRefs2="a104 a154" order="S"/>
                     <bond atomRefs2="a105 a153" order="S"/>
                     <bond atomRefs2="a106 a155" order="S"/>
                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" order="S"/>
                     <bond atomRefs2="a110 a155" order="S"/>
                     <bond atomRefs2="a111 a156" order="S"/>
                     <bond atomRefs2="a112 a157" order="S"/>
                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
                     <bond atomRefs2="a115 a157" order="S"/>
                     <bond atomRefs2="a116 a156" order="S"/>
                     <bond atomRefs2="a117 a155" order="S"/>
                     <bond atomRefs2="a118 a156" order="S"/>
                     <bond atomRefs2="a119 a155" order="S"/>
                     <bond atomRefs2="a120 a154" order="S"/>
                     <bond atomRefs2="a121 a159" order="S"/>
                     <bond atomRefs2="a122 a154" order="S"/>
                     <bond atomRefs2="a123 a152" order="S"/>
                     <bond atomRefs2="a124 a168" order="S"/>
                     <bond atomRefs2="a125 a150" order="S"/>
                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.45194"
                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
                     <atom elementType="Mg"
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                           x3="5.8022"
                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           id="a38"
                           x3="4.31977"
                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
                           zFract="0.50130879"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.28014"
                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.87545"
                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           x3="4.46601"
                           xFract="0.37122829"
                           y3="2.0653"
                           yFract="0.14720494"
                           z3="16.0919"
                           zFract="0.51093831"/>
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                           xFract="0.87501621"
                           y3="5.33215"
                           yFract="0.38005075"
                           z3="12.4238"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
                           z3="12.15153"
                           zFract="0.38582655"/>
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                           xFract="0.98481924"
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                           yFract="0.73596981"
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                           xFract="0.84523905"
                           y3="1.82461"
                           yFract="0.13004968"
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                           xFract="0.87042532"
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                           yFract="0.92603902"
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                           xFract="0.62187"
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                           xFract="0.8707121"
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                           yFract="0.41943678"
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                           xFract="0.83639226"
                           y3="8.88256"
                           yFract="0.63310739"
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                           xFract="0.09486084"
                           y3="12.4288"
                           yFract="0.88586681"
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                           xFract="0.62169461"
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                           xFract="0.08372817"
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                           yFract="0.92688577"
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                           zFract="0.62254944"/>
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                           xFract="0.98087505"
                           y3="11.19707"
                           yFract="0.79807485"
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                           xFract="0.73322827"
                           y3="3.42064"
                           yFract="0.24380724"
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                           xFract="0.72144391"
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                           yFract="0.76835304"
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                           xFract="0.98699125"
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                           yFract="0.30891155"
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                           xFract="0.98020259"
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                           xFract="0.73460645"
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                     <bond atomRefs2="a127 a150" order="S"/>
                     <bond atomRefs2="a128 a148" order="S"/>
                     <bond atomRefs2="a129 a149" order="S"/>
                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
                     <bond atomRefs2="a132 a150" order="S"/>
                     <bond atomRefs2="a133 a168" order="S"/>
                     <bond atomRefs2="a134 a150" order="S"/>
                     <bond atomRefs2="a135 a168" order="S"/>
                     <bond atomRefs2="a136 a153" order="S"/>
                     <bond atomRefs2="a137 a154" order="S"/>
                     <bond atomRefs2="a138 a151" order="S"/>
                     <bond atomRefs2="a139 a152" order="S"/>
                     <bond atomRefs2="a140 a157" order="S"/>
                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a169 a175" order="S"/>
                     <bond atomRefs2="a169 a174" order="S"/>
                     <bond atomRefs2="a169 a170" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a174" order="S"/>
                     <bond atomRefs2="a175 a176" order="S"/>
                     <bond atomRefs2="a175 a177" order="S"/>
                     <bond atomRefs2="a175 a178" order="S"/>
                  </bondArray>
                  <formula concise="C2H5Mg48NO98Si24">
                     <atomArray count="2 5 48 1 98 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3446.6613000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08104"
                           xFract="0.83796661"
                           y3="4.52041"
                           yFract="0.32219371"
                           z3="10.68036"
                           zFract="0.33911503"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.76791"
                           xFract="0.97818436"
                           y3="1.39929"
                           yFract="0.09973486"
                           z3="10.96685"
                           zFract="0.34821145"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.81207"
                           xFract="0.73248598"
                           y3="13.59561"
                           yFract="0.96903158"
                           z3="12.34641"
                           zFract="0.39201424"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.88509"
                           xFract="0.98792472"
                           y3="7.11289"
                           yFract="0.50697358"
                           z3="12.59165"
                           zFract="0.39980092"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.3335"
                           xFract="0.60958276"
                           y3="7.13209"
                           yFract="0.50834206"
                           z3="15.82154"
                           zFract="0.50235404"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29204"
                           xFract="0.60613647"
                           y3="1.78403"
                           yFract="0.12715733"
                           z3="14.01465"
                           zFract="0.44498298"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.33003"
                           xFract="0.85866341"
                           y3="7.13862"
                           yFract="0.50880749"
                           z3="15.82156"
                           zFract="0.50235467"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28842"
                           xFract="0.85520467"
                           y3="1.80386"
                           yFract="0.12857072"
                           z3="13.98898"
                           zFract="0.44416793"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.80329"
                           xFract="0.98112525"
                           y3="12.43366"
                           yFract="0.88621321"
                           z3="14.20473"
                           zFract="0.45101826"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.8233"
                           xFract="0.73341945"
                           y3="10.38249"
                           yFract="0.7400154"
                           z3="15.6466"
                           zFract="0.49679947"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.83328"
                           xFract="0.98361811"
                           y3="3.8619"
                           yFract="0.27525819"
                           z3="15.90861"
                           zFract="0.50511862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.42397"
                           xFract="0.6171029"
                           y3="3.88741"
                           yFract="0.27707643"
                           z3="19.09158"
                           zFract="0.60618197"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.27968"
                           xFract="0.60510907"
                           y3="12.43461"
                           yFract="0.88628092"
                           z3="17.53101"
                           zFract="0.55663189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.24274"
                           xFract="0.85140761"
                           y3="3.88876"
                           yFract="0.27717265"
                           z3="19.10388"
                           zFract="0.60657251"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.29832"
                           xFract="0.85602758"
                           y3="12.4460"
                           yFract="0.88709275"
                           z3="17.52203"
                           zFract="0.55634676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.76278"
                           xFract="0.97775794"
                           y3="9.14373"
                           yFract="0.65172237"
                           z3="17.87053"
                           zFract="0.56741208"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.87287"
                           xFract="0.73753986"
                           y3="7.16729"
                           yFract="0.51085096"
                           z3="19.15651"
                           zFract="0.60824358"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.79421"
                           xFract="0.7310014"
                           y3="1.78761"
                           yFract="0.12741249"
                           z3="17.27475"
                           zFract="0.54849531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.83283"
                           xFract="0.98358071"
                           y3="0.64038"
                           yFract="0.0456433"
                           z3="19.18107"
                           zFract="0.60902339"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.10035"
                           xFract="0.59020262"
                           y3="9.60999"
                           yFract="0.6849552"
                           z3="21.00757"
                           zFract="0.66701709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.75067"
                           xFract="0.72738222"
                           y3="12.79505"
                           yFract="0.9119714"
                           z3="20.5599"
                           zFract="0.652803"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.7874"
                           xFract="0.73043533"
                           y3="5.11897"
                           yFract="0.36485627"
                           z3="13.71188"
                           zFract="0.43536965"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.2179"
                           xFract="0.59997373"
                           y3="10.32251"
                           yFract="0.7357403"
                           z3="12.36418"
                           zFract="0.39257846"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.19777"
                           xFract="0.09956227"
                           y3="10.31903"
                           yFract="0.73549226"
                           z3="12.34896"
                           zFract="0.3920952"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.7865"
                           xFract="0.48099143"
                           y3="12.43375"
                           yFract="0.88621963"
                           z3="14.2080"
                           zFract="0.45112209"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.78178"
                           xFract="0.48059908"
                           y3="0.61039"
                           yFract="0.04350575"
                           z3="19.1763"
                           zFract="0.60887194"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.78382"
                           xFract="0.23139956"
                           y3="1.80043"
                           yFract="0.12832624"
                           z3="17.3278"
                           zFract="0.55017971"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.86888"
                           xFract="0.23847"
                           y3="7.12619"
                           yFract="0.50792154"
                           z3="18.99512"
                           zFract="0.60311925"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.79134"
                           xFract="0.48139374"
                           y3="9.14037"
                           yFract="0.65148288"
                           z3="17.88568"
                           zFract="0.56789311"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.29044"
                           xFract="0.35663438"
                           y3="12.44255"
                           yFract="0.88684685"
                           z3="17.51677"
                           zFract="0.55617975"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.19832"
                           xFract="0.34897709"
                           y3="3.90574"
                           yFract="0.27838291"
                           z3="19.18441"
                           zFract="0.60912944"/>
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                           x3="1.26673"
                           xFract="0.10529444"
                           y3="12.43731"
                           yFract="0.88647337"
                           z3="17.54915"
                           zFract="0.55720786"/>
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                           xFract="0.12068966"
                           y3="3.93215"
                           yFract="0.28026529"
                           z3="19.21219"
                           zFract="0.61001149"/>
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                           id="a34"
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                           xFract="0.48229646"
                           y3="3.86239"
                           yFract="0.27529312"
                           z3="15.89694"
                           zFract="0.50474809"/>
                     <atom elementType="Mg"
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                           x3="1.04172"
                           xFract="0.08659092"
                           y3="9.75277"
                           yFract="0.69513189"
                           z3="20.87106"
                           zFract="0.66268273"/>
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                           id="a36"
                           x3="2.77243"
                           xFract="0.23045279"
                           y3="5.11639"
                           yFract="0.36467238"
                           z3="13.70306"
                           zFract="0.4350896"/>
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                           x3="4.26734"
                           xFract="0.35471424"
                           y3="1.80289"
                           yFract="0.12850158"
                           z3="13.98918"
                           zFract="0.44417428"/>
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                           xFract="0.35907238"
                           y3="7.12648"
                           yFract="0.50794221"
                           z3="15.78862"
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                           xFract="0.10640912"
                           y3="1.78431"
                           yFract="0.12717728"
                           z3="14.01827"
                           zFract="0.44509792"/>
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                           x3="1.31207"
                           xFract="0.10906324"
                           y3="7.12207"
                           yFract="0.50762789"
                           z3="15.79751"
                           zFract="0.50159106"/>
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                           xFract="0.48838522"
                           y3="7.11658"
                           yFract="0.50723658"
                           z3="12.58821"
                           zFract="0.3996917"/>
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                           x3="2.79718"
                           xFract="0.23251008"
                           y3="13.59168"
                           yFract="0.96875147"
                           z3="12.34649"
                           zFract="0.39201678"/>
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                           x3="5.75388"
                           xFract="0.47827995"
                           y3="1.40342"
                           yFract="0.10002922"
                           z3="10.97175"
                           zFract="0.34836703"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06607"
                           xFract="0.33798407"
                           y3="4.51836"
                           yFract="0.3220476"
                           z3="10.67912"
                           zFract="0.33907566"/>
                     <atom elementType="Mg"
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                           x3="4.44873"
                           xFract="0.36979193"
                           y3="10.30352"
                           yFract="0.73438678"
                           z3="12.35105"
                           zFract="0.39216156"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.81251"
                           xFract="0.23378436"
                           y3="10.37896"
                           yFract="0.73976379"
                           z3="15.63024"
                           zFract="0.49628002"/>
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                           id="a47"
                           x3="2.77392"
                           xFract="0.23057664"
                           y3="12.82423"
                           yFract="0.91405122"
                           z3="20.56143"
                           zFract="0.65285158"/>
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                           x3="10.45962"
                           xFract="0.86943533"
                           y3="10.30332"
                           yFract="0.73437253"
                           z3="12.35623"
                           zFract="0.39232603"/>
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                           xFract="0.37122829"
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                           yFract="0.14720494"
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                           xFract="0.87501621"
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                           yFract="0.38005075"
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                           xFract="0.8511707"
                           y3="8.25963"
                           yFract="0.58870785"
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                           xFract="0.98481924"
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   </module>
</module>
