<?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>
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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>
               </crystal>
               <atomArray>
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                        y3="4.55906865"
                        yFract="0.32494912"
                        z3="10.68219304"
                        zFract="0.33917323"/>
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                        id="a2"
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                        xFract="0.97901679"
                        y3="1.45715314"
                        yFract="0.10385907"
                        z3="10.98117066"
                        zFract="0.34866615"/>
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                        id="a3"
                        x3="8.80867759"
                        xFract="0.73220399"
                        y3="13.64807062"
                        yFract="0.97277073"
                        z3="12.35396474"
                        zFract="0.39225411"/>
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                        xFract="0.98739113"
                        y3="7.16512072"
                        yFract="0.51069634"
                        z3="12.57692116"
                        zFract="0.39933326"/>
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                        xFract="0.85793822"
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                        y3="1.85665518"
                        yFract="0.13233371"
                        z3="14.00539143"
                        zFract="0.44468901"/>
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                        xFract="0.98055737"
                        y3="12.49726149"
                        yFract="0.89074643"
                        z3="14.20997094"
                        zFract="0.45118467"/>
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               <formula concise="CH5Mg48NO97Si24">
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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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                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
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                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
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                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
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                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
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                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
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                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
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                           id="a40"
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                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
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                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
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                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
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                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
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                           xFract="0.87524812"
                           y3="5.37895"
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                           z3="12.42219"
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                           yFract="0.7405243"
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                           y3="1.91848"
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                           yFract="0.93188288"
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                           xFract="0.8661794"
                           y3="6.03372"
                           yFract="0.43005538"
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                           y3="8.95402"
                           yFract="0.63820073"
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                           y3="12.47834"
                           yFract="0.88939779"
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
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                           id="a51"
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
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                           zFract="0.43954462"/>
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           xFract="0.86905047"
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                           yFract="0.93188288"
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                           xFract="0.97855925"
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                           xFract="0.72438896"
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                           xFract="0.7228196"
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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="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           z3="15.93829"
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                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3418.6512000000043</scalar>
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               <molecule id="calculation.position.8">
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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="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
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                           y3="1.45715"
                           yFract="0.10385885"
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                           zFract="0.34866613"/>
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                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
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                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
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                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
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                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
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                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
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                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
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                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
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                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
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                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
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                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
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                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
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                           y3="12.49539"
                           yFract="0.89061304"
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                           y3="0.6631"
                           yFract="0.04726267"
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                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
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                           yFract="0.65582569"
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                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
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                           xFract="0.10365525"
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                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           yFract="0.2850386"
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                           yFract="0.27919473"
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                           zFract="0.50462965"/>
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                           y3="9.8156"
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
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                           y3="1.85297"
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                           z3="13.99838"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
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                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
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                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
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                           x3="5.76187"
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                     <bond atomRefs2="a111 a156" order="S"/>
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                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a169 a170" order="S"/>
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                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
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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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
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                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
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                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
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                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
                     <atom elementType="O"
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           x3="10.52955"
                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
                     <atom elementType="O"
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                           x3="10.23797"
                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
                     <atom elementType="O"
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                           x3="11.82895"
                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
                           zFract="0.43954462"/>
                     <atom elementType="O"
                           id="a53"
                           x3="10.13314"
                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
                           z3="19.20529"
                           zFract="0.60979241"/>
                     <atom elementType="O"
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                           x3="10.45499"
                           xFract="0.86905047"
                           y3="13.07441"
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                     <bond atomRefs2="a64 a147" order="S"/>
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                     <bond atomRefs2="a67 a162" order="S"/>
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                     <bond atomRefs2="a69 a167" order="S"/>
                     <bond atomRefs2="a70 a157" order="S"/>
                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
                     <bond atomRefs2="a73 a160" order="S"/>
                     <bond atomRefs2="a74 a158" order="S"/>
                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
                     <bond atomRefs2="a77 a162" order="S"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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>
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                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
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                           yFract="0.7405243"
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           xFract="0.86905047"
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                           yFract="0.93188288"
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                           xFract="0.59889895"
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                           yFract="0.42832482"
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                           xFract="0.62346181"
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                           yFract="0.64095124"
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                           xFract="0.8661794"
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                           yFract="0.43005538"
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                           xFract="0.83636816"
                           y3="8.95402"
                           yFract="0.63820073"
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                           xFract="0.09497721"
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                           yFract="0.88939779"
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                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
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                           xFract="0.0825021"
                           y3="13.07234"
                           yFract="0.93173534"
                           z3="19.60479"
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                           x3="11.77242"
                           xFract="0.97855925"
                           y3="11.27299"
                           yFract="0.80348608"
                           z3="18.2657"
                           zFract="0.57995923"/>
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                           x3="8.71466"
                           xFract="0.72438896"
                           y3="3.5176"
                           yFract="0.2507181"
                           z3="20.60714"
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                           xFract="0.7228196"
                           y3="10.86513"
                           yFract="0.77441572"
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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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           id="a29"
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           id="a31"
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
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                           zFract="0.6098937"/>
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
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                           zFract="0.4350842"/>
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                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
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                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
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                           xFract="0.1075612"
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                           yFract="0.51187304"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
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                           id="a42"
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                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                           id="a44"
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                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
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                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           id="a46"
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                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
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                           zFract="0.49603236"/>
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                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
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                           xFract="0.86838133"
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                           yFract="0.73928625"
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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="4.55907"
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                           yFract="0.10385885"
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                           y3="13.64807"
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                           y3="7.18883"
                           yFract="0.51238623"
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                           yFract="0.13124283"
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                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
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                           y3="1.85666"
                           yFract="0.13233405"
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                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
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                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
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                           xFract="0.98179938"
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                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
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                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
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                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
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                           xFract="0.8453895"
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                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
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                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
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                           yFract="0.13254645"
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                           y3="0.7287"
                           yFract="0.05193833"
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                           y3="9.67344"
                           yFract="0.68947762"
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                           yFract="0.73949081"
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                           yFract="0.13259848"
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                           yFract="0.51270269"
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                           yFract="0.89077626"
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                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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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                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
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                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
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                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
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                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
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                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
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                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
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                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
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                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
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                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
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                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           y3="9.8156"
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                           z3="20.85285"
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
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                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
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                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
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                     <atom elementType="Mg"
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                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
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                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
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                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
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                     <bond atomRefs2="a47 a104" order="S"/>
                     <bond atomRefs2="a48 a89" order="S"/>
                     <bond atomRefs2="a48 a52" order="S"/>
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                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a50 a158" order="S"/>
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                     <bond atomRefs2="a69 a167" order="S"/>
                     <bond atomRefs2="a70 a157" order="S"/>
                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
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                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
                     <bond atomRefs2="a77 a162" order="S"/>
                     <bond atomRefs2="a78 a161" order="S"/>
                     <bond atomRefs2="a80 a162" order="S"/>
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                     <bond atomRefs2="a83 a163" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a105 a153" order="S"/>
                     <bond atomRefs2="a106 a155" order="S"/>
                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" 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"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
                     <atom elementType="O"
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           x3="10.52955"
                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
                     <atom elementType="O"
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                           x3="10.23797"
                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           x3="11.82895"
                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
                           zFract="0.43954462"/>
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
                           z3="19.20529"
                           zFract="0.60979241"/>
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                           x3="10.45499"
                           xFract="0.86905047"
                           y3="13.07441"
                           yFract="0.93188288"
                           z3="19.58446"
                           zFract="0.62183154"/>
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                           xFract="0.59889895"
                           y3="6.00944"
                           yFract="0.42832482"
                           z3="19.38591"
                           zFract="0.61552733"/>
                     <atom elementType="O"
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                           x3="7.50047"
                           xFract="0.62346181"
                           y3="8.99261"
                           yFract="0.64095124"
                           z3="19.11755"
                           zFract="0.60700655"/>
                     <atom elementType="O"
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                           x3="10.42045"
                           xFract="0.8661794"
                           y3="6.03372"
                           yFract="0.43005538"
                           z3="19.45507"
                           zFract="0.61772324"/>
                     <atom elementType="O"
                           id="a58"
                           x3="10.06181"
                           xFract="0.83636816"
                           y3="8.95402"
                           yFract="0.63820073"
                           z3="18.94498"
                           zFract="0.60152724"/>
                     <atom elementType="O"
                           id="a59"
                           x3="1.14261"
                           xFract="0.09497721"
                           y3="12.47834"
                           yFract="0.88939779"
                           z3="12.37872"
                           zFract="0.39304012"/>
                     <atom elementType="O"
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                           x3="7.44892"
                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
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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"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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>
                     <atom elementType="Mg"
                           id="a1"
                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           id="a49"
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           id="a50"
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
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                           id="a51"
                           x3="10.23797"
                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
                           zFract="0.43954462"/>
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           zFract="0.60979241"/>
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                           xFract="0.86905047"
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                           yFract="0.93188288"
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                           xFract="0.59889895"
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                           xFract="0.97855925"
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                           xFract="0.72438896"
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                           xFract="0.7228196"
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                           xFract="0.97954508"
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                           xFract="0.73097064"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                     <scalar units="unit:dalton">3418.6512000000043</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="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
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                           y3="1.45715"
                           yFract="0.10385885"
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                           zFract="0.34866613"/>
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                           y3="13.64807"
                           yFract="0.97277069"
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                           y3="7.16512"
                           yFract="0.51069629"
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                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
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                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
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                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
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                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
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                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
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                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
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                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
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                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
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                           zFract="0.39190501"/>
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                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
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                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
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                           yFract="0.04726267"
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                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
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                           yFract="0.65582569"
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                           y3="12.49768"
                           yFract="0.89077626"
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                           y3="3.97563"
                           yFract="0.28336434"
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                           xFract="0.10365525"
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                           yFract="0.89162943"
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                           z3="19.20848"
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                           yFract="0.27919473"
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                           yFract="0.36814848"
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                           yFract="0.13207105"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
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                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
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                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
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                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
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                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                     <bond atomRefs2="a114 a145" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a142 a151" order="S"/>
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                     <bond atomRefs2="a169 a170" order="S"/>
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                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
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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>
                  </crystal>
                  <atomArray>
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                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
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                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
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                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
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                     <atom elementType="Mg"
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                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           x3="10.52955"
                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
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                           x3="10.23797"
                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
                     <atom elementType="O"
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                           x3="11.82895"
                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
                           zFract="0.43954462"/>
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                           x3="10.13314"
                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
                           z3="19.20529"
                           zFract="0.60979241"/>
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                           xFract="0.86905047"
                           y3="13.07441"
                           yFract="0.93188288"
                           z3="19.58446"
                           zFract="0.62183154"/>
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                           xFract="0.59889895"
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                     <bond atomRefs2="a69 a167" order="S"/>
                     <bond atomRefs2="a70 a157" order="S"/>
                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
                     <bond atomRefs2="a73 a160" order="S"/>
                     <bond atomRefs2="a74 a158" order="S"/>
                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
                     <bond atomRefs2="a77 a162" order="S"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           xFract="0.86905047"
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                           yFract="0.93188288"
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                           xFract="0.59889895"
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                           yFract="0.42832482"
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                           xFract="0.62346181"
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                           yFract="0.64095124"
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                           xFract="0.8661794"
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                           yFract="0.43005538"
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                           xFract="0.83636816"
                           y3="8.95402"
                           yFract="0.63820073"
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                           xFract="0.09497721"
                           y3="12.47834"
                           yFract="0.88939779"
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                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
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                           zFract="0.60716626"/>
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                           xFract="0.0825021"
                           y3="13.07234"
                           yFract="0.93173534"
                           z3="19.60479"
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                     <atom elementType="O"
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                           x3="11.77242"
                           xFract="0.97855925"
                           y3="11.27299"
                           yFract="0.80348608"
                           z3="18.2657"
                           zFract="0.57995923"/>
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                           x3="8.71466"
                           xFract="0.72438896"
                           y3="3.5176"
                           yFract="0.2507181"
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                           x3="8.69578"
                           xFract="0.7228196"
                           y3="10.86513"
                           yFract="0.77441572"
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                           xFract="0.97954508"
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
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                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
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                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
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                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
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                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
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                           zFract="0.60910785"/>
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                           xFract="0.10365525"
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                           yFract="0.89162943"
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                           zFract="0.55746853"/>
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                           xFract="0.11745201"
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                           yFract="0.2850386"
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                           yFract="0.27919473"
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                           zFract="0.50462965"/>
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                           zFract="0.66210454"/>
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                           xFract="0.23034722"
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                           yFract="0.36814848"
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                           zFract="0.4350842"/>
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                           xFract="0.35491373"
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                           yFract="0.13207105"
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                           xFract="0.35729521"
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                           xFract="0.10641411"
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                           yFract="0.13150441"
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                           xFract="0.1075612"
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                           yFract="0.51187304"
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                           xFract="0.48745258"
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                           yFract="0.51110256"
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                           xFract="0.23218092"
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                           yFract="0.97267446"
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                           x3="5.76187"
                           xFract="0.4789441"
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                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                           xFract="0.3375244"
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                           yFract="0.32490289"
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                           xFract="0.36836055"
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                           yFract="0.73914584"
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                           xFract="0.23215099"
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                           yFract="0.74447794"
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                           xFract="0.22854927"
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                           yFract="0.91886587"
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                           zFract="0.65282491"/>
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                     <atomArray count="1 5 48 1 97 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="4.55907"
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                           yFract="0.10385885"
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                           y3="13.64807"
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                           yFract="0.51238623"
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                           y3="1.84135"
                           yFract="0.13124283"
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                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           y3="1.85666"
                           yFract="0.13233405"
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                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
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                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
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                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
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                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
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                           xFract="0.8453895"
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                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
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                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
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                           y3="1.85964"
                           yFract="0.13254645"
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                           y3="0.7287"
                           yFract="0.05193833"
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                           y3="9.67344"
                           yFract="0.68947762"
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                           y3="5.16794"
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                           z3="13.7009"
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                           y3="10.37513"
                           yFract="0.73949081"
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                           y3="12.49768"
                           yFract="0.89077626"
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                           yFract="0.89162943"
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                     <bond atomRefs2="a111 a156" order="S"/>
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                     <bond atomRefs2="a114 a145" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a130 a149" order="S"/>
                     <bond atomRefs2="a131 a148" order="S"/>
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                     <bond atomRefs2="a134 a150" order="S"/>
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                     <bond atomRefs2="a137 a154" order="S"/>
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                     <bond atomRefs2="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
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               <molecule id="calculation.position.31">
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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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                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
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                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
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                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
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                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
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                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
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                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
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                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
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                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
                     <atom elementType="O"
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                           x3="10.52955"
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                     <bond atomRefs2="a46 a117" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
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                     <bond atomRefs2="a48 a89" order="S"/>
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                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a50 a158" order="S"/>
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                     <bond atomRefs2="a70 a157" order="S"/>
                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
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                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
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                     <bond atomRefs2="a78 a161" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" order="S"/>
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                     <bond atomRefs2="a111 a156" order="S"/>
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
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                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
                           z3="19.20529"
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                           xFract="0.86905047"
                           y3="13.07441"
                           yFract="0.93188288"
                           z3="19.58446"
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                           xFract="0.59889895"
                           y3="6.00944"
                           yFract="0.42832482"
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                           x3="7.50047"
                           xFract="0.62346181"
                           y3="8.99261"
                           yFract="0.64095124"
                           z3="19.11755"
                           zFract="0.60700655"/>
                     <atom elementType="O"
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                           x3="10.42045"
                           xFract="0.8661794"
                           y3="6.03372"
                           yFract="0.43005538"
                           z3="19.45507"
                           zFract="0.61772324"/>
                     <atom elementType="O"
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                           x3="10.06181"
                           xFract="0.83636816"
                           y3="8.95402"
                           yFract="0.63820073"
                           z3="18.94498"
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                     <atom elementType="O"
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                           x3="1.14261"
                           xFract="0.09497721"
                           y3="12.47834"
                           yFract="0.88939779"
                           z3="12.37872"
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                     <atom elementType="O"
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                           x3="7.44892"
                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
                           z3="19.12258"
                           zFract="0.60716626"/>
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                           x3="0.99253"
                           xFract="0.0825021"
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
                     <atom elementType="Mg"
                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
                     <atom elementType="Mg"
                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           id="a38"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
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                           xFract="0.98325819"
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                           yFract="0.7405243"
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                           xFract="0.84229732"
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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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                           z3="15.93829"
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                     <bond atomRefs2="a126 a168" order="S"/>
                     <bond atomRefs2="a127 a150" order="S"/>
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                     <bond atomRefs2="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
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               <molecule id="calculation.position.38">
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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="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
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                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
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                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
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                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
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                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
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                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
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                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
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                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
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                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
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                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
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                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
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                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
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                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
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                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
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                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
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                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           y3="9.2013"
                           yFract="0.65582569"
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
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                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
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                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
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                           y3="3.91713"
                           yFract="0.27919473"
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
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                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
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                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
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                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
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                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a142 a151" order="S"/>
                     <bond atomRefs2="a143 a153" order="S"/>
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                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
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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>
                  </crystal>
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                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
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                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
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                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
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                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
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                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
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                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
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                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
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                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
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                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           x3="10.52955"
                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
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                           x3="10.23797"
                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           x3="11.82895"
                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
                           z3="13.84337"
                           zFract="0.43954462"/>
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
                           z3="19.20529"
                           zFract="0.60979241"/>
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                           xFract="0.86905047"
                           y3="13.07441"
                           yFract="0.93188288"
                           z3="19.58446"
                           zFract="0.62183154"/>
                     <atom elementType="O"
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                           xFract="0.59889895"
                           y3="6.00944"
                           yFract="0.42832482"
                           z3="19.38591"
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                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
                     <bond atomRefs2="a73 a160" order="S"/>
                     <bond atomRefs2="a74 a158" order="S"/>
                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
                     <bond atomRefs2="a77 a162" order="S"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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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                           id="a1"
                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
                           id="a34"
                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
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                           id="a50"
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
                           zFract="0.39442035"/>
                     <atom elementType="O"
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
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                           yFract="0.7405243"
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           yFract="0.93188288"
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                           xFract="0.59889895"
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                           yFract="0.42832482"
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                           yFract="0.64095124"
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                           xFract="0.8661794"
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                           yFract="0.43005538"
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                           xFract="0.83636816"
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                           yFract="0.63820073"
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                           xFract="0.09497721"
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                           yFract="0.88939779"
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                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
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                           xFract="0.0825021"
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                           yFract="0.93173534"
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                           x3="11.77242"
                           xFract="0.97855925"
                           y3="11.27299"
                           yFract="0.80348608"
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                           x3="8.71466"
                           xFract="0.72438896"
                           y3="3.5176"
                           yFract="0.2507181"
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                           xFract="0.7228196"
                           y3="10.86513"
                           yFract="0.77441572"
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                           xFract="0.97954508"
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
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                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
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                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
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                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           xFract="0.10365525"
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                           yFract="0.89162943"
                           z3="17.55736"
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                           xFract="0.11745201"
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                           yFract="0.2850386"
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                           xFract="0.48152757"
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                           yFract="0.27919473"
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                           zFract="0.50462965"/>
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                           xFract="0.08380298"
                           y3="9.8156"
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                           xFract="0.23034722"
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                           yFract="0.36814848"
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                           xFract="0.35491373"
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                           yFract="0.13207105"
                           z3="13.99838"
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                           xFract="0.35729521"
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                           yFract="0.51278679"
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
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                           xFract="0.1075612"
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                           yFract="0.51187304"
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                           xFract="0.48745258"
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                           yFract="0.51110256"
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                           id="a42"
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                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
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                           zFract="0.39233747"/>
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                           x3="5.76187"
                           xFract="0.4789441"
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                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
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                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
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                           zFract="0.33899183"/>
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                           xFract="0.36836055"
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                           yFract="0.73914584"
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                           zFract="0.39184183"/>
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                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
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                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
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                           xFract="0.86838133"
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                     <atomArray count="1 5 48 1 97 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="4.55907"
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                           yFract="0.10385885"
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                           y3="13.64807"
                           yFract="0.97277069"
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                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
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                           yFract="0.13124283"
                           z3="14.02571"
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                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
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                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
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                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
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                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
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                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
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                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
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                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
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                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
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                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
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                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
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                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
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                           y3="0.7287"
                           yFract="0.05193833"
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                           y3="9.67344"
                           yFract="0.68947762"
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                           y3="12.89388"
                           yFract="0.91901555"
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                           yFract="0.36834663"
                           z3="13.7009"
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                           yFract="0.73949081"
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                           y3="10.37078"
                           yFract="0.73918076"
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                           yFract="0.89061304"
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                           yFract="0.04726267"
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                           y3="1.86037"
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                           y3="7.19327"
                           yFract="0.51270269"
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                           yFract="0.65582569"
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                           y3="12.49768"
                           yFract="0.89077626"
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                           yFract="0.28336434"
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                           yFract="0.89162943"
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                     <bond atomRefs2="a111 a156" order="S"/>
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                     <bond atomRefs2="a113 a145" order="S"/>
                     <bond atomRefs2="a114 a145" order="S"/>
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                     <bond atomRefs2="a118 a156" order="S"/>
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                     <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"/>
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                     <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="a173 a175" order="S"/>
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                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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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                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
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                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
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                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
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                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
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                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
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                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
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                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
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                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
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                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
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                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
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                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
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                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
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                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
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                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
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                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
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                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
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                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
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                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
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                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
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                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
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                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
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                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
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                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
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                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
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                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
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                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
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                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
                     <atom elementType="Mg"
                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
                           id="a47"
                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
                           zFract="0.39191454"/>
                     <atom elementType="O"
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                           x3="4.46616"
                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
                           z3="16.09879"
                           zFract="0.51115708"/>
                     <atom elementType="O"
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
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                     <bond atomRefs2="a47 a123" order="S"/>
                     <bond atomRefs2="a47 a104" order="S"/>
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                     <bond atomRefs2="a69 a167" order="S"/>
                     <bond atomRefs2="a70 a157" order="S"/>
                     <bond atomRefs2="a71 a160" order="S"/>
                     <bond atomRefs2="a72 a146" order="S"/>
                     <bond atomRefs2="a73 a160" order="S"/>
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                     <bond atomRefs2="a75 a164" order="S"/>
                     <bond atomRefs2="a76 a163" order="S"/>
                     <bond atomRefs2="a77 a162" order="S"/>
                     <bond atomRefs2="a78 a161" order="S"/>
                     <bond atomRefs2="a80 a162" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a105 a153" order="S"/>
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                     <bond atomRefs2="a108 a148" order="S"/>
                     <bond atomRefs2="a109 a149" 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"/>
                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
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                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
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                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
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                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
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                           x3="5.79295"
                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
                     <atom elementType="Mg"
                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
                     <atom elementType="Mg"
                           id="a37"
                           x3="4.26974"
                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
                     <atom elementType="Mg"
                           id="a38"
                           x3="4.29839"
                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
                     <atom elementType="Mg"
                           id="a39"
                           x3="1.2802"
                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
                     <atom elementType="Mg"
                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
                     <atom elementType="Mg"
                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
                     <atom elementType="Mg"
                           id="a48"
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                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
                           z3="12.34327"
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
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                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
                           z3="12.42219"
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                           xFract="0.85101111"
                           y3="8.32217"
                           yFract="0.59316541"
                           z3="12.13693"
                           zFract="0.38536298"/>
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                           xFract="0.98325819"
                           y3="10.38963"
                           yFract="0.7405243"
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                           xFract="0.84229732"
                           y3="1.91848"
                           yFract="0.13674029"
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                           xFract="0.86905047"
                           y3="13.07441"
                           yFract="0.93188288"
                           z3="19.58446"
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                           xFract="0.59889895"
                           y3="6.00944"
                           yFract="0.42832482"
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                           xFract="0.62346181"
                           y3="8.99261"
                           yFract="0.64095124"
                           z3="19.11755"
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                           x3="10.42045"
                           xFract="0.8661794"
                           y3="6.03372"
                           yFract="0.43005538"
                           z3="19.45507"
                           zFract="0.61772324"/>
                     <atom elementType="O"
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                           x3="10.06181"
                           xFract="0.83636816"
                           y3="8.95402"
                           yFract="0.63820073"
                           z3="18.94498"
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                     <atom elementType="O"
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                           x3="1.14261"
                           xFract="0.09497721"
                           y3="12.47834"
                           yFract="0.88939779"
                           z3="12.37872"
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                     <atom elementType="O"
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                           x3="7.44892"
                           xFract="0.61917682"
                           y3="1.8693"
                           yFract="0.13323497"
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                           zFract="0.60716626"/>
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                           xFract="0.0825021"
                           y3="13.07234"
                           yFract="0.93173534"
                           z3="19.60479"
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                     <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 a170" order="S"/>
                     <bond atomRefs2="a169 a173" order="S"/>
                     <bond atomRefs2="a169 a171" order="S"/>
                     <bond atomRefs2="a172 a174" order="S"/>
                     <bond atomRefs2="a173 a176" order="S"/>
                     <bond atomRefs2="a173 a175" order="S"/>
                  </bondArray>
                  <formula concise="CH5Mg48NO97Si24">
                     <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3418.6512000000043</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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                           id="a1"
                           x3="10.08397"
                           xFract="0.83821016"
                           y3="4.55907"
                           yFract="0.32494922"
                           z3="10.68219"
                           zFract="0.33917313"/>
                     <atom elementType="Mg"
                           id="a2"
                           x3="11.77792"
                           xFract="0.97901642"
                           y3="1.45715"
                           yFract="0.10385885"
                           z3="10.98117"
                           zFract="0.34866613"/>
                     <atom elementType="Mg"
                           id="a3"
                           x3="8.80868"
                           xFract="0.73220419"
                           y3="13.64807"
                           yFract="0.97277069"
                           z3="12.35396"
                           zFract="0.39225396"/>
                     <atom elementType="Mg"
                           id="a4"
                           x3="11.87867"
                           xFract="0.98739107"
                           y3="7.16512"
                           yFract="0.51069629"
                           z3="12.57692"
                           zFract="0.39933322"/>
                     <atom elementType="Mg"
                           id="a5"
                           x3="7.31599"
                           xFract="0.60812727"
                           y3="7.18883"
                           yFract="0.51238623"
                           z3="15.77213"
                           zFract="0.50078521"/>
                     <atom elementType="Mg"
                           id="a6"
                           x3="7.29536"
                           xFract="0.60641244"
                           y3="1.84135"
                           yFract="0.13124283"
                           z3="14.02571"
                           zFract="0.44533415"/>
                     <atom elementType="Mg"
                           id="a7"
                           x3="10.32131"
                           xFract="0.85793858"
                           y3="7.18925"
                           yFract="0.51241616"
                           z3="15.78423"
                           zFract="0.5011694"/>
                     <atom elementType="Mg"
                           id="a8"
                           x3="10.28923"
                           xFract="0.855272"
                           y3="1.85666"
                           yFract="0.13233405"
                           z3="14.00539"
                           zFract="0.44468896"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="11.79646"
                           xFract="0.98055752"
                           y3="12.49726"
                           yFract="0.89074632"
                           z3="14.20997"
                           zFract="0.45118464"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="8.80862"
                           xFract="0.7321992"
                           y3="10.44698"
                           yFract="0.74461194"
                           z3="15.63781"
                           zFract="0.49652038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="11.8114"
                           xFract="0.98179938"
                           y3="3.92152"
                           yFract="0.27950763"
                           z3="15.93829"
                           zFract="0.506061"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="7.40025"
                           xFract="0.61513122"
                           y3="3.95449"
                           yFract="0.28185758"
                           z3="19.10594"
                           zFract="0.60663792"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="7.26519"
                           xFract="0.60390462"
                           y3="12.4921"
                           yFract="0.89037854"
                           z3="17.53374"
                           zFract="0.55671857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="10.17034"
                           xFract="0.8453895"
                           y3="4.01044"
                           yFract="0.28584543"
                           z3="19.21943"
                           zFract="0.61024137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="10.28138"
                           xFract="0.85461948"
                           y3="12.52361"
                           yFract="0.89262443"
                           z3="17.53599"
                           zFract="0.55679001"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="11.74745"
                           xFract="0.97648366"
                           y3="9.21547"
                           yFract="0.65683566"
                           z3="17.85579"
                           zFract="0.56694407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="8.83666"
                           xFract="0.73452997"
                           y3="7.25335"
                           yFract="0.51698491"
                           z3="18.99115"
                           zFract="0.60299319"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="8.78921"
                           xFract="0.73058578"
                           y3="1.85964"
                           yFract="0.13254645"
                           z3="17.32379"
                           zFract="0.55005239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="11.79528"
                           xFract="0.98045944"
                           y3="0.7287"
                           yFract="0.05193833"
                           z3="19.20272"
                           zFract="0.60971081"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="7.15281"
                           xFract="0.59456325"
                           y3="9.67344"
                           yFract="0.68947762"
                           z3="21.0817"
                           zFract="0.66937082"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="8.72604"
                           xFract="0.7253349"
                           y3="12.89388"
                           yFract="0.91901555"
                           z3="20.5690"
                           zFract="0.65309194"/>
                     <atom elementType="Mg"
                           id="a22"
                           x3="8.78525"
                           xFract="0.73025662"
                           y3="5.16794"
                           yFract="0.36834663"
                           z3="13.7009"
                           zFract="0.43502102"/>
                     <atom elementType="Mg"
                           id="a23"
                           x3="7.19852"
                           xFract="0.59836281"
                           y3="10.37513"
                           yFract="0.73949081"
                           z3="12.34297"
                           zFract="0.39190501"/>
                     <atom elementType="Mg"
                           id="a24"
                           x3="1.18146"
                           xFract="0.09820654"
                           y3="10.37078"
                           yFract="0.73918076"
                           z3="12.3374"
                           zFract="0.39172816"/>
                     <atom elementType="Mg"
                           id="a25"
                           x3="5.78013"
                           xFract="0.48046193"
                           y3="12.49539"
                           yFract="0.89061304"
                           z3="14.20477"
                           zFract="0.45101953"/>
                     <atom elementType="Mg"
                           id="a26"
                           x3="5.77292"
                           xFract="0.47986261"
                           y3="0.6631"
                           yFract="0.04726267"
                           z3="19.18446"
                           zFract="0.60913103"/>
                     <atom elementType="Mg"
                           id="a27"
                           x3="2.77759"
                           xFract="0.2308817"
                           y3="1.86037"
                           yFract="0.13259848"
                           z3="17.33825"
                           zFract="0.55051151"/>
                     <atom elementType="Mg"
                           id="a28"
                           x3="2.83108"
                           xFract="0.23532795"
                           y3="7.19327"
                           yFract="0.51270269"
                           z3="18.97683"
                           zFract="0.60253851"/>
                     <atom elementType="Mg"
                           id="a29"
                           x3="5.78138"
                           xFract="0.48056584"
                           y3="9.2013"
                           yFract="0.65582569"
                           z3="17.89128"
                           zFract="0.56807092"/>
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                           id="a30"
                           x3="4.27483"
                           xFract="0.35533683"
                           y3="12.49768"
                           yFract="0.89077626"
                           z3="17.51983"
                           zFract="0.55627691"/>
                     <atom elementType="Mg"
                           id="a31"
                           x3="4.17708"
                           xFract="0.34721155"
                           y3="3.97563"
                           yFract="0.28336434"
                           z3="19.18373"
                           zFract="0.60910785"/>
                     <atom elementType="Mg"
                           id="a32"
                           x3="1.24701"
                           xFract="0.10365525"
                           y3="12.50965"
                           yFract="0.89162943"
                           z3="17.55736"
                           zFract="0.55746853"/>
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                           id="a33"
                           x3="1.41299"
                           xFract="0.11745201"
                           y3="3.99912"
                           yFract="0.2850386"
                           z3="19.20848"
                           zFract="0.6098937"/>
                     <atom elementType="Mg"
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                           xFract="0.48152757"
                           y3="3.91713"
                           yFract="0.27919473"
                           z3="15.89321"
                           zFract="0.50462965"/>
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                           id="a35"
                           x3="1.00818"
                           xFract="0.08380298"
                           y3="9.8156"
                           yFract="0.69961012"
                           z3="20.85285"
                           zFract="0.66210454"/>
                     <atom elementType="Mg"
                           id="a36"
                           x3="2.77116"
                           xFract="0.23034722"
                           y3="5.16516"
                           yFract="0.36814848"
                           z3="13.70289"
                           zFract="0.4350842"/>
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                           xFract="0.35491373"
                           y3="1.85297"
                           yFract="0.13207105"
                           z3="13.99838"
                           zFract="0.44446639"/>
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                           id="a38"
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                           xFract="0.35729521"
                           y3="7.19445"
                           yFract="0.51278679"
                           z3="15.77188"
                           zFract="0.50077727"/>
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                           xFract="0.10641411"
                           y3="1.84502"
                           yFract="0.13150441"
                           z3="14.0320"
                           zFract="0.44553387"/>
                     <atom elementType="Mg"
                           id="a40"
                           x3="1.2940"
                           xFract="0.1075612"
                           y3="7.18163"
                           yFract="0.51187304"
                           z3="15.78548"
                           zFract="0.50120909"/>
                     <atom elementType="Mg"
                           id="a41"
                           x3="5.86423"
                           xFract="0.48745258"
                           y3="7.17082"
                           yFract="0.51110256"
                           z3="12.57164"
                           zFract="0.39916558"/>
                     <atom elementType="Mg"
                           id="a42"
                           x3="2.79322"
                           xFract="0.23218092"
                           y3="13.64672"
                           yFract="0.97267446"
                           z3="12.35659"
                           zFract="0.39233747"/>
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                           id="a43"
                           x3="5.76187"
                           xFract="0.4789441"
                           y3="1.45794"
                           yFract="0.10391515"
                           z3="10.97925"
                           zFract="0.34860517"/>
                     <atom elementType="Mg"
                           id="a44"
                           x3="4.06054"
                           xFract="0.3375244"
                           y3="4.55842"
                           yFract="0.32490289"
                           z3="10.67648"
                           zFract="0.33899183"/>
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                           id="a45"
                           x3="4.43151"
                           xFract="0.36836055"
                           y3="10.37029"
                           yFract="0.73914584"
                           z3="12.34098"
                           zFract="0.39184183"/>
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                           id="a46"
                           x3="2.79286"
                           xFract="0.23215099"
                           y3="10.4451"
                           yFract="0.74447794"
                           z3="15.62244"
                           zFract="0.49603236"/>
                     <atom elementType="Mg"
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                           x3="2.74953"
                           xFract="0.22854927"
                           y3="12.89178"
                           yFract="0.91886587"
                           z3="20.56059"
                           zFract="0.65282491"/>
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                           id="a48"
                           x3="10.44694"
                           xFract="0.86838133"
                           y3="10.37226"
                           yFract="0.73928625"
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                           zFract="0.39191454"/>
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                           xFract="0.37124076"
                           y3="2.12356"
                           yFract="0.15135744"
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                           zFract="0.51115708"/>
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                           xFract="0.87524812"
                           y3="5.37895"
                           yFract="0.38338643"
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                           xFract="0.85101111"
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                           yFract="0.59316541"
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                           yFract="0.7405243"
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1193.68038633</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1193.68038633</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1193.68038633</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5605</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3735927E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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="10.08397"
                        xFract="0.83821016"
                        y3="4.55907"
                        yFract="0.32494922"
                        z3="10.68219"
                        zFract="0.33917313"/>
                  <atom elementType="Mg"
                        id="a2"
                        x3="11.77792"
                        xFract="0.97901642"
                        y3="1.45715"
                        yFract="0.10385885"
                        z3="10.98117"
                        zFract="0.34866613"/>
                  <atom elementType="Mg"
                        id="a3"
                        x3="8.80868"
                        xFract="0.73220419"
                        y3="13.64807"
                        yFract="0.97277069"
                        z3="12.35396"
                        zFract="0.39225396"/>
                  <atom elementType="Mg"
                        id="a4"
                        x3="11.87867"
                        xFract="0.98739107"
                        y3="7.16512"
                        yFract="0.51069629"
                        z3="12.57692"
                        zFract="0.39933322"/>
                  <atom elementType="Mg"
                        id="a5"
                        x3="7.31599"
                        xFract="0.60812727"
                        y3="7.18883"
                        yFract="0.51238623"
                        z3="15.77213"
                        zFract="0.50078521"/>
                  <atom elementType="Mg"
                        id="a6"
                        x3="7.29536"
                        xFract="0.60641244"
                        y3="1.84135"
                        yFract="0.13124283"
                        z3="14.02571"
                        zFract="0.44533415"/>
                  <atom elementType="Mg"
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                        x3="10.32131"
                        xFract="0.85793858"
                        y3="7.18925"
                        yFract="0.51241616"
                        z3="15.78423"
                        zFract="0.5011694"/>
                  <atom elementType="Mg"
                        id="a8"
                        x3="10.28923"
                        xFract="0.855272"
                        y3="1.85666"
                        yFract="0.13233405"
                        z3="14.00539"
                        zFract="0.44468896"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="11.79646"
                        xFract="0.98055752"
                        y3="12.49726"
                        yFract="0.89074632"
                        z3="14.20997"
                        zFract="0.45118464"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="8.80862"
                        xFract="0.7321992"
                        y3="10.44698"
                        yFract="0.74461194"
                        z3="15.63781"
                        zFract="0.49652038"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="11.8114"
                        xFract="0.98179938"
                        y3="3.92152"
                        yFract="0.27950763"
                        z3="15.93829"
                        zFract="0.506061"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="7.40025"
                        xFract="0.61513122"
                        y3="3.95449"
                        yFract="0.28185758"
                        z3="19.10594"
                        zFract="0.60663792"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="7.26519"
                        xFract="0.60390462"
                        y3="12.4921"
                        yFract="0.89037854"
                        z3="17.53374"
                        zFract="0.55671857"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="10.17034"
                        xFract="0.8453895"
                        y3="4.01044"
                        yFract="0.28584543"
                        z3="19.21943"
                        zFract="0.61024137"/>
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                        id="a15"
                        x3="10.28138"
                        xFract="0.85461948"
                        y3="12.52361"
                        yFract="0.89262443"
                        z3="17.53599"
                        zFract="0.55679001"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="11.74745"
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                        y3="9.21547"
                        yFract="0.65683566"
                        z3="17.85579"
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                        id="a17"
                        x3="8.83666"
                        xFract="0.73452997"
                        y3="7.25335"
                        yFract="0.51698491"
                        z3="18.99115"
                        zFract="0.60299319"/>
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                        id="a18"
                        x3="8.78921"
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                        y3="1.85964"
                        yFract="0.13254645"
                        z3="17.32379"
                        zFract="0.55005239"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="11.79528"
                        xFract="0.98045944"
                        y3="0.7287"
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                        z3="19.20272"
                        zFract="0.60971081"/>
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                        id="a20"
                        x3="7.15281"
                        xFract="0.59456325"
                        y3="9.67344"
                        yFract="0.68947762"
                        z3="21.0817"
                        zFract="0.66937082"/>
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                        id="a21"
                        x3="8.72604"
                        xFract="0.7253349"
                        y3="12.89388"
                        yFract="0.91901555"
                        z3="20.5690"
                        zFract="0.65309194"/>
                  <atom elementType="Mg"
                        id="a22"
                        x3="8.78525"
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                        y3="5.16794"
                        yFract="0.36834663"
                        z3="13.7009"
                        zFract="0.43502102"/>
                  <atom elementType="Mg"
                        id="a23"
                        x3="7.19852"
                        xFract="0.59836281"
                        y3="10.37513"
                        yFract="0.73949081"
                        z3="12.34297"
                        zFract="0.39190501"/>
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                        id="a24"
                        x3="1.18146"
                        xFract="0.09820654"
                        y3="10.37078"
                        yFract="0.73918076"
                        z3="12.3374"
                        zFract="0.39172816"/>
                  <atom elementType="Mg"
                        id="a25"
                        x3="5.78013"
                        xFract="0.48046193"
                        y3="12.49539"
                        yFract="0.89061304"
                        z3="14.20477"
                        zFract="0.45101953"/>
                  <atom elementType="Mg"
                        id="a26"
                        x3="5.77292"
                        xFract="0.47986261"
                        y3="0.6631"
                        yFract="0.04726267"
                        z3="19.18446"
                        zFract="0.60913103"/>
                  <atom elementType="Mg"
                        id="a27"
                        x3="2.77759"
                        xFract="0.2308817"
                        y3="1.86037"
                        yFract="0.13259848"
                        z3="17.33825"
                        zFract="0.55051151"/>
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                        id="a28"
                        x3="2.83108"
                        xFract="0.23532795"
                        y3="7.19327"
                        yFract="0.51270269"
                        z3="18.97683"
                        zFract="0.60253851"/>
                  <atom elementType="Mg"
                        id="a29"
                        x3="5.78138"
                        xFract="0.48056584"
                        y3="9.2013"
                        yFract="0.65582569"
                        z3="17.89128"
                        zFract="0.56807092"/>
                  <atom elementType="Mg"
                        id="a30"
                        x3="4.27483"
                        xFract="0.35533683"
                        y3="12.49768"
                        yFract="0.89077626"
                        z3="17.51983"
                        zFract="0.55627691"/>
                  <atom elementType="Mg"
                        id="a31"
                        x3="4.17708"
                        xFract="0.34721155"
                        y3="3.97563"
                        yFract="0.28336434"
                        z3="19.18373"
                        zFract="0.60910785"/>
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                        id="a32"
                        x3="1.24701"
                        xFract="0.10365525"
                        y3="12.50965"
                        yFract="0.89162943"
                        z3="17.55736"
                        zFract="0.55746853"/>
                  <atom elementType="Mg"
                        id="a33"
                        x3="1.41299"
                        xFract="0.11745201"
                        y3="3.99912"
                        yFract="0.2850386"
                        z3="19.20848"
                        zFract="0.6098937"/>
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                        id="a34"
                        x3="5.79295"
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                        y3="3.91713"
                        yFract="0.27919473"
                        z3="15.89321"
                        zFract="0.50462965"/>
                  <atom elementType="Mg"
                        id="a35"
                        x3="1.00818"
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                        y3="9.8156"
                        yFract="0.69961012"
                        z3="20.85285"
                        zFract="0.66210454"/>
                  <atom elementType="Mg"
                        id="a36"
                        x3="2.77116"
                        xFract="0.23034722"
                        y3="5.16516"
                        yFract="0.36814848"
                        z3="13.70289"
                        zFract="0.4350842"/>
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                        id="a37"
                        x3="4.26974"
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                        y3="1.85297"
                        yFract="0.13207105"
                        z3="13.99838"
                        zFract="0.44446639"/>
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                        id="a38"
                        x3="4.29839"
                        xFract="0.35729521"
                        y3="7.19445"
                        yFract="0.51278679"
                        z3="15.77188"
                        zFract="0.50077727"/>
                  <atom elementType="Mg"
                        id="a39"
                        x3="1.2802"
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                        y3="1.84502"
                        yFract="0.13150441"
                        z3="14.0320"
                        zFract="0.44553387"/>
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                        id="a40"
                        x3="1.2940"
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                        z3="15.78548"
                        zFract="0.50120909"/>
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                        y3="7.17082"
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                        z3="12.57164"
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                        z3="12.35659"
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                        id="a44"
                        x3="4.06054"
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                        yFract="0.32490289"
                        z3="10.67648"
                        zFract="0.33899183"/>
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                        z3="20.56059"
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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"/>
                  <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 a170" order="S"/>
                  <bond atomRefs2="a169 a173" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a172 a174" order="S"/>
                  <bond atomRefs2="a173 a176" order="S"/>
                  <bond atomRefs2="a173 a175" order="S"/>
               </bondArray>
               <formula concise="CH5Mg48NO97Si24">
                  <atomArray count="1 5 48 1 97 24" elementType="C H Mg N O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3418.6512000000043</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
