<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T16:04:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
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                        id="a4"
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                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        id="a5"
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                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
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                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
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                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06847272"
                        xFract="0.06962924"
                        y3="0.60604179"
                        yFract="0.06756138"
                        z3="5.38722596"
                        zFract="0.24991025"/>
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                        id="a10"
                        x3="2.35816829"
                        xFract="0.06948999"
                        y3="2.85355785"
                        yFract="0.31811388"
                        z3="5.46604344"
                        zFract="0.24615143"/>
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                        id="a11"
                        x3="3.65097447"
                        xFract="0.3192202"
                        y3="0.60685871"
                        yFract="0.06765245"
                        z3="5.5439447"
                        zFract="0.24984627"/>
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                        id="a12"
                        x3="4.94050776"
                        xFract="0.31920981"
                        y3="2.85177179"
                        yFract="0.31791477"
                        z3="5.70252563"
                        zFract="0.24985308"/>
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                        id="a13"
                        x3="2.23147419"
                        xFract="0.14511028"
                        y3="1.27125362"
                        yFract="0.14171902"
                        z3="7.58804597"
                        zFract="0.34921118"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52243077"
                        xFract="0.14518209"
                        y3="3.51716401"
                        yFract="0.39209252"
                        z3="7.74721402"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80893292"
                        xFract="0.39431706"
                        y3="1.27021029"
                        yFract="0.14160271"
                        z3="7.9050183"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10613341"
                        xFract="0.39474741"
                        y3="3.52053305"
                        yFract="0.3924681"
                        z3="7.90510981"
                        zFract="0.34922369"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.64505072"
                        xFract="0.06962924"
                        y3="5.09116179"
                        yFract="0.56756138"
                        z3="5.70377996"
                        zFract="0.24991025"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93474629"
                        xFract="0.06948999"
                        y3="7.33867785"
                        yFract="0.81811388"
                        z3="5.78259744"
                        zFract="0.24615143"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22755247"
                        xFract="0.3192202"
                        y3="5.09197871"
                        yFract="0.56765245"
                        z3="5.8604987"
                        zFract="0.24984627"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51708576"
                        xFract="0.31920981"
                        y3="7.33689179"
                        yFract="0.81791477"
                        z3="6.01907963"
                        zFract="0.24985308"/>
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                        id="a29"
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                        xFract="0.14511028"
                        y3="5.75637362"
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                        z3="7.90459997"
                        zFract="0.34921118"/>
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                        xFract="0.14518209"
                        y3="8.00228401"
                        yFract="0.89209252"
                        z3="8.06376802"
                        zFract="0.3492399"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38551092"
                        xFract="0.39431706"
                        y3="5.75533029"
                        yFract="0.64160271"
                        z3="8.2215723"
                        zFract="0.35672075"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68271141"
                        xFract="0.39474741"
                        y3="8.00565305"
                        yFract="0.8924681"
                        z3="8.22166381"
                        zFract="0.34922369"/>
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                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
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                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
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                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
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                        id="a38"
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                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
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                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
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                        y3="4.42621692"
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                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
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                        z3="2.06519826"
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                        z3="2.06519826"
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                        z3="6.33563363"
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                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a71" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a72" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a71" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a73" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
               </bondArray>
               <formula concise="H12Cu64I">
                  <atomArray count="12 64 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">723.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Cu H I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 12 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06962451"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.38723"
                           zFract="0.24991049"/>
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                           xFract="0.06950974"
                           y3="2.85371"
                           yFract="0.31813084"
                           z3="5.46645"
                           zFract="0.2461695"/>
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                           x3="3.65078"
                           xFract="0.31921244"
                           y3="0.60666"
                           yFract="0.0676303"
                           z3="5.54379"
                           zFract="0.24983987"/>
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                           x3="4.94049"
                           xFract="0.31921041"
                           y3="2.85173"
                           yFract="0.31791011"
                           z3="5.70245"
                           zFract="0.24984964"/>
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                           x3="2.23177"
                           xFract="0.14512519"
                           y3="1.2715"
                           yFract="0.14174649"
                           z3="7.5886"
                           zFract="0.34923604"/>
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                           xFract="0.14523082"
                           y3="3.51773"
                           yFract="0.39215562"
                           z3="7.75097"
                           zFract="0.34941365"/>
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                           x3="4.8090"
                           xFract="0.39438687"
                           y3="1.26907"
                           yFract="0.14147559"
                           z3="7.90445"
                           zFract="0.35669567"/>
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                           xFract="0.39458664"
                           y3="3.52102"
                           yFract="0.39252239"
                           z3="7.90895"
                           zFract="0.34940793"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
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                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56756564"
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                           yFract="0.81806618"
                           z3="5.78305"
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                           xFract="0.31921767"
                           y3="5.09202"
                           yFract="0.56765705"
                           z3="5.86042"
                           zFract="0.2498425"/>
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                           xFract="0.31920762"
                           y3="7.33713"
                           yFract="0.81794133"
                           z3="6.01898"
                           zFract="0.24984766"/>
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                           yFract="0.64156923"
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                           y3="8.0019"
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                           z3="8.06429"
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                           xFract="0.39439152"
                           y3="5.75592"
                           yFract="0.64166845"
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                           x3="8.68263"
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                           y3="8.00563"
                           yFract="0.89246553"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06835"
                           xFract="0.06961192"
                           y3="0.60614"
                           yFract="0.06757233"
                           z3="5.38722"
                           zFract="0.24991016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35933"
                           xFract="0.06956774"
                           y3="2.85418"
                           yFract="0.31818324"
                           z3="5.46768"
                           zFract="0.2462242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65021"
                           xFract="0.31919121"
                           y3="0.60605"
                           yFract="0.06756229"
                           z3="5.54331"
                           zFract="0.2498199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94043"
                           xFract="0.31921072"
                           y3="2.85162"
                           yFract="0.31789785"
                           z3="5.70222"
                           zFract="0.24983915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23266"
                           xFract="0.14516902"
                           y3="1.27226"
                           yFract="0.14183121"
                           z3="7.59026"
                           zFract="0.34931047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52575"
                           xFract="0.14537711"
                           y3="3.51943"
                           yFract="0.39234513"
                           z3="7.76222"
                           zFract="0.34993406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8092"
                           xFract="0.39459612"
                           y3="1.26565"
                           yFract="0.14109433"
                           z3="7.90274"
                           zFract="0.35662017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10058"
                           xFract="0.39410248"
                           y3="3.52248"
                           yFract="0.39268515"
                           z3="7.92046"
                           zFract="0.34996022"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64459"
                           xFract="0.06957592"
                           y3="5.09132"
                           yFract="0.56757902"
                           z3="5.70324"
                           zFract="0.24988586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93467"
                           xFract="0.0695769"
                           y3="7.33698"
                           yFract="0.8179246"
                           z3="5.78439"
                           zFract="0.246239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22755"
                           xFract="0.319211"
                           y3="5.09214"
                           yFract="0.56767043"
                           z3="5.8602"
                           zFract="0.24983192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51753"
                           xFract="0.31919899"
                           y3="7.33786"
                           yFract="0.81802271"
                           z3="6.01868"
                           zFract="0.24983134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80721"
                           xFract="0.14532727"
                           y3="5.7510"
                           yFract="0.64111997"
                           z3="7.92029"
                           zFract="0.34996236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09894"
                           xFract="0.14525952"
                           y3="8.00077"
                           yFract="0.89192374"
                           z3="8.06584"
                           zFract="0.34934032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38996"
                           xFract="0.39461554"
                           y3="5.7577"
                           yFract="0.64186688"
                           z3="8.21943"
                           zFract="0.35660295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6824"
                           xFract="0.39472303"
                           y3="8.00555"
                           yFract="0.89245661"
                           z3="8.2224"
                           zFract="0.34925947"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24126"
                           xFract="0.56969772"
                           y3="0.60526"
                           yFract="0.06747423"
                           z3="5.70307"
                           zFract="0.24987733"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52925"
                           xFract="0.5693123"
                           y3="2.85424"
                           yFract="0.31818993"
                           z3="5.78437"
                           zFract="0.24623804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82318"
                           xFract="0.81919062"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.86063"
                           zFract="0.24985344"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11308"
                           xFract="0.81920474"
                           y3="2.85194"
                           yFract="0.31793352"
                           z3="6.01934"
                           zFract="0.24986495"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40254"
                           xFract="0.64490972"
                           y3="1.27232"
                           yFract="0.1418379"
                           z3="7.9066"
                           zFract="0.34930792"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69337"
                           xFract="0.64496543"
                           y3="3.5183"
                           yFract="0.39221916"
                           z3="8.06586"
                           zFract="0.34934122"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98159"
                           xFract="0.89433844"
                           y3="1.27005"
                           yFract="0.14158484"
                           z3="8.22098"
                           zFract="0.35669272"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27963"
                           xFract="0.894809"
                           y3="3.52111"
                           yFract="0.39253242"
                           z3="8.22379"
                           zFract="0.34932018"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81836"
                           xFract="0.5697032"
                           y3="5.09119"
                           yFract="0.56756452"
                           z3="6.01967"
                           zFract="0.24987664"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1072"
                           xFract="0.5694888"
                           y3="7.33857"
                           yFract="0.81810186"
                           z3="6.10017"
                           zFract="0.24619985"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39884"
                           xFract="0.81910077"
                           y3="5.09197"
                           yFract="0.56765148"
                           z3="6.17641"
                           zFract="0.24981956"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68907"
                           xFract="0.81910459"
                           y3="7.33784"
                           yFract="0.81802048"
                           z3="6.33517"
                           zFract="0.24983121"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98057"
                           xFract="0.64509617"
                           y3="5.75661"
                           yFract="0.64174537"
                           z3="8.22198"
                           zFract="0.34924976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27156"
                           xFract="0.6451679"
                           y3="8.00258"
                           yFract="0.89212552"
                           z3="8.38124"
                           zFract="0.34928262"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55437"
                           xFract="0.89384247"
                           y3="5.75749"
                           yFract="0.64184347"
                           z3="8.53578"
                           zFract="0.3566171"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8549"
                           xFract="0.89481362"
                           y3="8.00387"
                           yFract="0.89226933"
                           z3="8.54009"
                           zFract="0.34931592"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4386"
                           xFract="0.22140951"
                           y3="1.99854"
                           yFract="0.22279671"
                           z3="8.5946"
                           zFract="0.39197197"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.08421"
                           xFract="0.47692515"
                           y3="2.00252"
                           yFract="0.2232404"
                           z3="8.75481"
                           zFract="0.39188522"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.3515"
                           xFract="0.4772276"
                           y3="4.20308"
                           yFract="0.46855825"
                           z3="8.91265"
                           zFract="0.39199535"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02105"
                           xFract="0.22137183"
                           y3="6.49456"
                           yFract="0.72401184"
                           z3="8.91081"
                           zFract="0.3919206"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.65571"
                           xFract="0.47620661"
                           y3="6.49174"
                           yFract="0.72369747"
                           z3="9.0768"
                           zFract="0.39214933"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.9211"
                           xFract="0.47643479"
                           y3="8.69033"
                           yFract="0.96879571"
                           z3="9.23486"
                           zFract="0.3922786"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.61586"
                           xFract="0.72168256"
                           y3="2.00186"
                           yFract="0.22316683"
                           z3="8.91615"
                           zFract="0.39218833"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.25105"
                           xFract="0.97616708"
                           y3="2.00627"
                           yFract="0.22365845"
                           z3="9.0762"
                           zFract="0.39212338"/>
                     <atom elementType="H"
                           id="a73"
                           x3="12.5117"
                           xFract="0.97601981"
                           y3="4.20337"
                           yFract="0.46859058"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06782"
                           xFract="0.06953681"
                           y3="0.60657"
                           yFract="0.06762026"
                           z3="5.38721"
                           zFract="0.2499105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36458"
                           xFract="0.06992085"
                           y3="2.85696"
                           yFract="0.31849315"
                           z3="5.47503"
                           zFract="0.24655096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64678"
                           xFract="0.31906179"
                           y3="0.60241"
                           yFract="0.06715651"
                           z3="5.54047"
                           zFract="0.24970197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94009"
                           xFract="0.31921506"
                           y3="2.85095"
                           yFract="0.31782316"
                           z3="5.70087"
                           zFract="0.2497776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23801"
                           xFract="0.14543517"
                           y3="1.27678"
                           yFract="0.1423351"
                           z3="7.60021"
                           zFract="0.34975662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54069"
                           xFract="0.14625486"
                           y3="3.52963"
                           yFract="0.39348223"
                           z3="7.82975"
                           zFract="0.35305793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81039"
                           xFract="0.39584953"
                           y3="1.24515"
                           yFract="0.138809"
                           z3="7.8925"
                           zFract="0.35616817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07559"
                           xFract="0.39119927"
                           y3="3.53126"
                           yFract="0.39366394"
                           z3="7.98951"
                           zFract="0.35327334"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64249"
                           xFract="0.0693335"
                           y3="5.09203"
                           yFract="0.56765817"
                           z3="5.70083"
                           zFract="0.2497771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93432"
                           xFract="0.06996788"
                           y3="7.32933"
                           yFract="0.81707178"
                           z3="5.79248"
                           zFract="0.24663423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22752"
                           xFract="0.31916757"
                           y3="5.09287"
                           yFract="0.56775181"
                           z3="5.85887"
                           zFract="0.24976808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5195"
                           xFract="0.31914785"
                           y3="7.34221"
                           yFract="0.81850764"
                           z3="6.01687"
                           zFract="0.24973305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8034"
                           xFract="0.14630061"
                           y3="5.72684"
                           yFract="0.63842662"
                           z3="7.99087"
                           zFract="0.35334153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09865"
                           xFract="0.14561076"
                           y3="7.99394"
                           yFract="0.89116233"
                           z3="8.07516"
                           zFract="0.349792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4100"
                           xFract="0.39596129"
                           y3="5.76835"
                           yFract="0.64305414"
                           z3="8.20979"
                           zFract="0.35607281"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68099"
                           xFract="0.39461117"
                           y3="8.00511"
                           yFract="0.89240756"
                           z3="8.22572"
                           zFract="0.34942081"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24245"
                           xFract="0.57000822"
                           y3="0.60174"
                           yFract="0.06708182"
                           z3="5.69986"
                           zFract="0.24972843"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52275"
                           xFract="0.56851406"
                           y3="2.8573"
                           yFract="0.31853105"
                           z3="5.79234"
                           zFract="0.24662747"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82173"
                           xFract="0.81905879"
                           y3="0.60668"
                           yFract="0.06763253"
                           z3="5.86124"
                           zFract="0.24988664"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1133"
                           xFract="0.81918381"
                           y3="2.8527"
                           yFract="0.31801825"
                           z3="6.0205"
                           zFract="0.24991774"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39598"
                           xFract="0.64400794"
                           y3="1.27714"
                           yFract="0.14237523"
                           z3="7.91558"
                           zFract="0.3497422"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6862"
                           xFract="0.64398858"
                           y3="3.52341"
                           yFract="0.39278882"
                           z3="8.07526"
                           zFract="0.34979658"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98215"
                           xFract="0.89443255"
                           y3="1.26933"
                           yFract="0.14150458"
                           z3="8.21829"
                           zFract="0.35656547"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28398"
                           xFract="0.895084"
                           y3="3.52373"
                           yFract="0.3928245"
                           z3="8.23337"
                           zFract="0.34975495"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82188"
                           xFract="0.57003735"
                           y3="5.0913"
                           yFract="0.56757679"
                           z3="6.01669"
                           zFract="0.2497258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10684"
                           xFract="0.5694801"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.10477"
                           zFract="0.24641856"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39325"
                           xFract="0.8185632"
                           y3="5.09192"
                           yFract="0.5676459"
                           z3="6.1735"
                           zFract="0.24969857"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6866"
                           xFract="0.8186276"
                           y3="7.34213"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06762"
                           xFract="0.06950915"
                           y3="0.60672"
                           yFract="0.06763699"
                           z3="5.3872"
                           zFract="0.24991035"/>
                     <atom elementType="Cu"
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                           x3="2.36648"
                           xFract="0.07004843"
                           y3="2.85797"
                           yFract="0.31860575"
                           z3="5.47769"
                           zFract="0.24666921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64554"
                           xFract="0.31901522"
                           y3="0.60109"
                           yFract="0.06700936"
                           z3="5.53944"
                           zFract="0.24965919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93996"
                           xFract="0.31921582"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.70038"
                           zFract="0.24975527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23994"
                           xFract="0.14553067"
                           y3="1.27842"
                           yFract="0.14251793"
                           z3="7.60382"
                           zFract="0.34991852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54611"
                           xFract="0.14657387"
                           y3="3.53332"
                           yFract="0.39389359"
                           z3="7.8542"
                           zFract="0.35418894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81082"
                           xFract="0.3963037"
                           y3="1.23772"
                           yFract="0.1379807"
                           z3="7.8888"
                           zFract="0.35600488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06654"
                           xFract="0.39014786"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="8.01452"
                           zFract="0.35447336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64174"
                           xFract="0.06924712"
                           y3="5.09228"
                           yFract="0.56768604"
                           z3="5.69996"
                           zFract="0.24973783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93419"
                           xFract="0.07010858"
                           y3="7.32657"
                           yFract="0.8167641"
                           z3="5.79541"
                           zFract="0.24677736"/>
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                           x3="6.22752"
                           xFract="0.31915257"
                           y3="5.09314"
                           yFract="0.56778191"
                           z3="5.85839"
                           zFract="0.249745"/>
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                           id="a28"
                           x3="7.52022"
                           xFract="0.31912971"
                           y3="7.34379"
                           yFract="0.81868378"
                           z3="6.01621"
                           zFract="0.24969721"/>
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                           xFract="0.14665311"
                           y3="5.71809"
                           yFract="0.63745117"
                           z3="8.01643"
                           zFract="0.35456526"/>
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                           x3="6.09855"
                           xFract="0.14573826"
                           y3="7.99147"
                           yFract="0.89088698"
                           z3="8.07853"
                           zFract="0.34995531"/>
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                           x3="7.41726"
                           xFract="0.39644928"
                           y3="5.7722"
                           yFract="0.64348334"
                           z3="8.2063"
                           zFract="0.35588088"/>
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                           id="a32"
                           x3="8.68048"
                           xFract="0.39457075"
                           y3="8.00495"
                           yFract="0.89238972"
                           z3="8.22692"
                           zFract="0.34947913"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.24288"
                           xFract="0.57012031"
                           y3="0.60047"
                           yFract="0.06694024"
                           z3="5.6987"
                           zFract="0.24967461"/>
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                           x3="7.5204"
                           xFract="0.56822526"
                           y3="2.85841"
                           yFract="0.3186548"
                           z3="5.79522"
                           zFract="0.24676819"/>
                     <atom elementType="Cu"
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                           x3="8.82121"
                           xFract="0.81901186"
                           y3="0.60662"
                           yFract="0.06762584"
                           z3="5.86147"
                           zFract="0.24989908"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11338"
                           xFract="0.81917599"
                           y3="2.85298"
                           yFract="0.31804946"
                           z3="6.02093"
                           zFract="0.24993731"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39361"
                           xFract="0.64368222"
                           y3="1.27888"
                           yFract="0.14256921"
                           z3="7.91884"
                           zFract="0.34989984"/>
                     <atom elementType="Cu"
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                           x3="8.68361"
                           xFract="0.64363549"
                           y3="3.52526"
                           yFract="0.39299506"
                           z3="8.07867"
                           zFract="0.34996175"/>
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                           id="a47"
                           x3="9.98236"
                           xFract="0.89446785"
                           y3="1.26906"
                           yFract="0.14147448"
                           z3="8.21732"
                           zFract="0.35651958"/>
                     <atom elementType="Cu"
                           id="a48"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06727"
                           xFract="0.06948198"
                           y3="0.6066"
                           yFract="0.06762361"
                           z3="5.38939"
                           zFract="0.25001482"/>
                     <atom elementType="Cu"
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                           x3="2.3685"
                           xFract="0.07016428"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.4820"
                           zFract="0.24686421"/>
                     <atom elementType="Cu"
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                           x3="3.64495"
                           xFract="0.31896541"
                           y3="0.60096"
                           yFract="0.06699486"
                           z3="5.53874"
                           zFract="0.24962811"/>
                     <atom elementType="Cu"
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                           xFract="0.31905528"
                           y3="2.8524"
                           yFract="0.3179848"
                           z3="5.70784"
                           zFract="0.25010617"/>
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                           xFract="0.14505345"
                           y3="1.27549"
                           yFract="0.14219129"
                           z3="7.59924"
                           zFract="0.34972657"/>
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                           xFract="0.14673014"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="7.86914"
                           zFract="0.35488496"/>
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                           xFract="0.3962335"
                           y3="1.23834"
                           yFract="0.13804982"
                           z3="7.88263"
                           zFract="0.355714"/>
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                           xFract="0.38970286"
                           y3="3.53563"
                           yFract="0.3941511"
                           z3="8.02986"
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                           y3="5.99601"
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                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06939076"
                           y3="5.09126"
                           yFract="0.56757233"
                           z3="5.70729"
                           zFract="0.25008254"/>
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                           xFract="0.070213"
                           y3="7.32368"
                           yFract="0.81644192"
                           z3="5.79967"
                           zFract="0.24698472"/>
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                           x3="6.22494"
                           xFract="0.31897204"
                           y3="5.0919"
                           yFract="0.56764368"
                           z3="5.86586"
                           zFract="0.25010672"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51988"
                           xFract="0.31907797"
                           y3="7.34413"
                           yFract="0.81872168"
                           z3="6.01538"
                           zFract="0.24965849"/>
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                           xFract="0.14678168"
                           y3="5.71433"
                           yFract="0.63703201"
                           z3="8.03194"
                           zFract="0.35530523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09816"
                           xFract="0.14512637"
                           y3="8.00181"
                           yFract="0.89203968"
                           z3="8.0736"
                           zFract="0.34970671"/>
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                           id="a31"
                           x3="7.41791"
                           xFract="0.39648157"
                           y3="5.77275"
                           yFract="0.64354465"
                           z3="8.19953"
                           zFract="0.35555888"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67995"
                           xFract="0.39447898"
                           y3="8.00568"
                           yFract="0.8924711"
                           z3="8.22716"
                           zFract="0.34949076"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
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                           zFract="0.0500038"/>
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                           z3="3.80624"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           z3="4.1228"
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                           y3="0.60049"
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                           z3="5.6979"
                           zFract="0.24963663"/>
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                           xFract="0.56785049"
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                           yFract="0.31880752"
                           z3="5.79956"
                           zFract="0.24697944"/>
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                           xFract="0.81897726"
                           y3="0.60639"
                           yFract="0.0676002"
                           z3="5.86374"
                           zFract="0.25000791"/>
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                           xFract="0.81912776"
                           y3="2.8531"
                           yFract="0.31806284"
                           z3="6.02327"
                           zFract="0.25004868"/>
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                           id="a45"
                           x3="7.40194"
                           xFract="0.64466847"
                           y3="1.27562"
                           yFract="0.14220578"
                           z3="7.91463"
                           zFract="0.34968275"/>
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                           xFract="0.64478045"
                           y3="3.51996"
                           yFract="0.39240422"
                           z3="8.0737"
                           zFract="0.34971087"/>
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                           x3="9.98197"
                           xFract="0.89440738"
                           y3="1.26947"
                           yFract="0.14152018"
                           z3="8.21434"
                           zFract="0.35637952"/>
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                           id="a48"
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                           xFract="0.89479469"
                           y3="3.52048"
                           yFract="0.39246219"
                           z3="8.23218"
                           zFract="0.34971829"/>
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                           xFract="0.66843401"
                           y3="5.99601"
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                           zFract="0.05000395"/>
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                           y3="8.23857"
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                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
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                           z3="2.0652"
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                           xFract="0.91843372"
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000386"/>
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                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           zFract="0.24962424"/>
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                           y3="7.33805"
                           yFract="0.81804389"
                           z3="6.10702"
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                           y3="5.09152"
                           yFract="0.56760131"
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                           xFract="0.81842806"
                           y3="7.3440"
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                  <formula concise="H12Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06941868"
                           y3="0.60633"
                           yFract="0.06759351"
                           z3="5.39431"
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                           y3="2.86261"
                           yFract="0.31912301"
                           z3="5.4917"
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                           x3="3.64362"
                           xFract="0.31885295"
                           y3="0.60067"
                           yFract="0.06696253"
                           z3="5.53716"
                           zFract="0.24955793"/>
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                           xFract="0.31869484"
                           y3="2.85621"
                           yFract="0.31840954"
                           z3="5.72464"
                           zFract="0.25089637"/>
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                           yFract="0.14145552"
                           z3="7.58893"
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                           y3="3.53695"
                           yFract="0.39429826"
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                           y3="1.23974"
                           yFract="0.13820589"
                           z3="7.86875"
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                           y3="3.53833"
                           yFract="0.3944521"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="7.3449"
                           yFract="0.81880752"
                           z3="6.0135"
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                           yFract="0.63609"
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                           y3="8.02506"
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                           z3="8.0625"
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                           yFract="0.64368177"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06494"
                           xFract="0.06919123"
                           y3="0.60778"
                           yFract="0.06775515"
                           z3="5.39013"
                           zFract="0.25005446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37529"
                           xFract="0.07056019"
                           y3="2.86409"
                           yFract="0.319288"
                           z3="5.49466"
                           zFract="0.24743369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64429"
                           xFract="0.31884552"
                           y3="0.60197"
                           yFract="0.06710746"
                           z3="5.5362"
                           zFract="0.24950856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93688"
                           xFract="0.31849939"
                           y3="2.85825"
                           yFract="0.31863696"
                           z3="5.73461"
                           zFract="0.25136549"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21696"
                           xFract="0.14374079"
                           y3="1.27065"
                           yFract="0.14165173"
                           z3="7.58372"
                           zFract="0.3490501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5397"
                           xFract="0.14617138"
                           y3="3.52941"
                           yFract="0.3934577"
                           z3="7.90813"
                           zFract="0.35675674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.39621096"
                           y3="1.23845"
                           yFract="0.13806208"
                           z3="7.86345"
                           zFract="0.35480998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06895"
                           xFract="0.39063627"
                           y3="3.52984"
                           yFract="0.39350564"
                           z3="8.07058"
                           zFract="0.35711729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64609"
                           xFract="0.06991916"
                           y3="5.08775"
                           yFract="0.56718103"
                           z3="5.73406"
                           zFract="0.25134064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93181"
                           xFract="0.0705721"
                           y3="7.31408"
                           yFract="0.81537172"
                           z3="5.81138"
                           zFract="0.24755807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2161"
                           xFract="0.31834964"
                           y3="5.08772"
                           yFract="0.56717769"
                           z3="5.89281"
                           zFract="0.25140989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51811"
                           xFract="0.31894241"
                           y3="7.34349"
                           yFract="0.81865034"
                           z3="6.0121"
                           zFract="0.24951002"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79926"
                           xFract="0.14611977"
                           y3="5.72289"
                           yFract="0.63798627"
                           z3="8.07244"
                           zFract="0.35720606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09635"
                           xFract="0.14355979"
                           y3="8.02687"
                           yFract="0.89483336"
                           z3="8.05645"
                           zFract="0.34886147"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42127"
                           xFract="0.39665198"
                           y3="5.77553"
                           yFract="0.64385457"
                           z3="8.17888"
                           zFract="0.35457091"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68033"
                           xFract="0.39447185"
                           y3="8.00647"
                           yFract="0.89255917"
                           z3="8.22917"
                           zFract="0.34958311"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24224"
                           xFract="0.56998014"
                           y3="0.60188"
                           yFract="0.06709742"
                           z3="5.69537"
                           zFract="0.2495171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50683"
                           xFract="0.56658811"
                           y3="2.86427"
                           yFract="0.31930807"
                           z3="5.81175"
                           zFract="0.24757694"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8214"
                           xFract="0.81900301"
                           y3="0.60711"
                           yFract="0.06768046"
                           z3="5.8644"
                           zFract="0.25003586"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1122"
                           xFract="0.81915022"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="6.0235"
                           zFract="0.25006455"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42174"
                           xFract="0.64692672"
                           y3="1.26942"
                           yFract="0.14151461"
                           z3="7.89985"
                           zFract="0.3489391"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71262"
                           xFract="0.64743873"
                           y3="3.50727"
                           yFract="0.39098954"
                           z3="8.05678"
                           zFract="0.34887598"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98174"
                           xFract="0.89430352"
                           y3="1.27094"
                           yFract="0.14168406"
                           z3="8.2070"
                           zFract="0.35603165"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26544"
                           xFract="0.89407261"
                           y3="3.50967"
                           yFract="0.39125709"
                           z3="8.21671"
                           zFract="0.34904641"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82184"
                           xFract="0.57006458"
                           y3="5.09074"
                           yFract="0.56751436"
                           z3="6.01145"
                           zFract="0.24947978"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10565"
                           xFract="0.56934286"
                           y3="7.3385"
                           yFract="0.81809405"
                           z3="6.10783"
                           zFract="0.2465656"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39111"
                           xFract="0.81842741"
                           y3="5.09064"
                           yFract="0.56750321"
                           z3="6.16894"
                           zFract="0.24949188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6857"
                           xFract="0.8184773"
                           y3="7.34327"
                           yFract="0.81862581"
                           z3="6.32873"
                           zFract="0.24952822"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98176"
                           xFract="0.64508792"
                           y3="5.75883"
                           yFract="0.64199286"
                           z3="8.22895"
                           zFract="0.34957125"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27249"
                           xFract="0.64510564"
                           y3="8.00532"
                           yFract="0.89243097"
                           z3="8.38872"
                           zFract="0.34962804"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53029"
                           xFract="0.89063351"
                           y3="5.77336"
                           yFract="0.64361266"
                           z3="8.49489"
                           zFract="0.35473213"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85748"
                           xFract="0.89393073"
                           y3="8.02426"
                           yFract="0.8945424"
                           z3="8.53256"
                           zFract="0.34891939"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41484"
                           xFract="0.22222084"
                           y3="1.94257"
                           yFract="0.21655719"
                           z3="8.56199"
                           zFract="0.39059645"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11459"
                           xFract="0.48344024"
                           y3="1.93808"
                           yFract="0.21605665"
                           z3="8.7230"
                           zFract="0.39040535"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.42753"
                           xFract="0.48411221"
                           y3="4.21145"
                           yFract="0.46949134"
                           z3="8.8788"
                           zFract="0.39016597"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.06916"
                           xFract="0.22230345"
                           y3="6.56153"
                           yFract="0.73147764"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06334"
                           xFract="0.06891384"
                           y3="0.60999"
                           yFract="0.06800153"
                           z3="5.37802"
                           zFract="0.24948441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37984"
                           xFract="0.07085508"
                           y3="2.8667"
                           yFract="0.31957896"
                           z3="5.49481"
                           zFract="0.24742328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64512"
                           xFract="0.31883802"
                           y3="0.60355"
                           yFract="0.0672836"
                           z3="5.53388"
                           zFract="0.24939414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.31818309"
                           y3="2.8613"
                           yFract="0.31897697"
                           z3="5.7511"
                           zFract="0.25214228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21719"
                           xFract="0.14363808"
                           y3="1.2729"
                           yFract="0.14190256"
                           z3="7.57443"
                           zFract="0.34860766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51955"
                           xFract="0.14482943"
                           y3="3.5185"
                           yFract="0.39224146"
                           z3="7.91408"
                           zFract="0.35711364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81101"
                           xFract="0.39663637"
                           y3="1.23206"
                           yFract="0.13734973"
                           z3="7.85323"
                           zFract="0.35433667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09174"
                           xFract="0.39353006"
                           y3="3.5174"
                           yFract="0.39211883"
                           z3="8.0758"
                           zFract="0.35731843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6482"
                           xFract="0.07022364"
                           y3="5.08594"
                           yFract="0.56697926"
                           z3="5.75075"
                           zFract="0.2521245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93125"
                           xFract="0.0707823"
                           y3="7.30932"
                           yFract="0.81484107"
                           z3="5.81002"
                           zFract="0.24750351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21151"
                           xFract="0.31802646"
                           y3="5.08555"
                           yFract="0.56693578"
                           z3="5.90904"
                           zFract="0.252192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51693"
                           xFract="0.31891498"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="6.00871"
                           zFract="0.24935619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79965"
                           xFract="0.14463758"
                           y3="5.75026"
                           yFract="0.64103748"
                           z3="8.0768"
                           zFract="0.3573648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09606"
                           xFract="0.14344902"
                           y3="8.02836"
                           yFract="0.89499946"
                           z3="8.04583"
                           zFract="0.34835909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4284"
                           xFract="0.39703411"
                           y3="5.78106"
                           yFract="0.64447105"
                           z3="8.16926"
                           zFract="0.35408752"/>
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                           id="a32"
                           x3="8.68238"
                           xFract="0.39471721"
                           y3="8.00562"
                           yFract="0.89246442"
                           z3="8.23104"
                           zFract="0.34966679"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2409"
                           xFract="0.56976954"
                           y3="0.60334"
                           yFract="0.06726018"
                           z3="5.69304"
                           zFract="0.24940867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50143"
                           xFract="0.56592563"
                           y3="2.8668"
                           yFract="0.31959011"
                           z3="5.81065"
                           zFract="0.24753643"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82398"
                           xFract="0.8191469"
                           y3="0.60901"
                           yFract="0.06789227"
                           z3="5.85237"
                           zFract="0.24945803"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11245"
                           xFract="0.81930877"
                           y3="2.84897"
                           yFract="0.31760243"
                           z3="6.01032"
                           zFract="0.24944644"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4230"
                           xFract="0.64698244"
                           y3="1.27061"
                           yFract="0.14164727"
                           z3="7.89015"
                           zFract="0.34847613"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71266"
                           xFract="0.64742427"
                           y3="3.5076"
                           yFract="0.39102633"
                           z3="8.04658"
                           zFract="0.34839439"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98167"
                           xFract="0.89425177"
                           y3="1.27175"
                           yFract="0.14177436"
                           z3="8.20712"
                           zFract="0.35603616"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26679"
                           xFract="0.8942031"
                           y3="3.50967"
                           yFract="0.39125709"
                           z3="8.20692"
                           zFract="0.34858092"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
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                  <formula concise="H12Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0639"
                           xFract="0.06896797"
                           y3="0.60999"
                           yFract="0.06800153"
                           z3="5.37375"
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                           xFract="0.07092225"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.49152"
                           zFract="0.24726525"/>
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                           x3="3.64497"
                           xFract="0.31884073"
                           y3="0.60324"
                           yFract="0.06724904"
                           z3="5.53325"
                           zFract="0.24936539"/>
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                           x3="4.93519"
                           xFract="0.31816999"
                           y3="2.86124"
                           yFract="0.31897028"
                           z3="5.7520"
                           zFract="0.25218531"/>
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                           xFract="0.14383538"
                           y3="1.27255"
                           yFract="0.14186354"
                           z3="7.57345"
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                           xFract="0.1448732"
                           y3="3.5190"
                           yFract="0.3922972"
                           z3="7.91241"
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                           xFract="0.39679973"
                           y3="1.22877"
                           yFract="0.13698296"
                           z3="7.85166"
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                           xFract="0.39347138"
                           y3="3.51783"
                           yFract="0.39216676"
                           z3="8.0726"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56693243"
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                           y3="7.34238"
                           yFract="0.81852659"
                           z3="6.00777"
                           zFract="0.24931037"/>
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                           yFract="0.64114338"
                           z3="8.07365"
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                           y3="8.0274"
                           yFract="0.89489244"
                           z3="8.04484"
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                           y3="5.78341"
                           yFract="0.64473303"
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                           y3="8.00599"
                           yFract="0.89250566"
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                           yFract="0.41843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06414"
                           xFract="0.06900505"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.37344"
                           zFract="0.24926657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38024"
                           xFract="0.07087431"
                           y3="2.86705"
                           yFract="0.31961798"
                           z3="5.48967"
                           zFract="0.24717919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64496"
                           xFract="0.31886253"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.53193"
                           zFract="0.24930387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93536"
                           xFract="0.31825251"
                           y3="2.86005"
                           yFract="0.31883762"
                           z3="5.75024"
                           zFract="0.25210382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21702"
                           xFract="0.14362276"
                           y3="1.27288"
                           yFract="0.14190033"
                           z3="7.57139"
                           zFract="0.34846485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5200"
                           xFract="0.14480852"
                           y3="3.51966"
                           yFract="0.39237077"
                           z3="7.91401"
                           zFract="0.35710711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81188"
                           xFract="0.39676711"
                           y3="1.23122"
                           yFract="0.13725608"
                           z3="7.8516"
                           zFract="0.35425871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09118"
                           xFract="0.39341984"
                           y3="3.51841"
                           yFract="0.39223142"
                           z3="8.07304"
                           zFract="0.35718822"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64712"
                           xFract="0.0700737"
                           y3="5.08676"
                           yFract="0.56707067"
                           z3="5.74987"
                           zFract="0.25208476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9315"
                           xFract="0.07073483"
                           y3="7.31061"
                           yFract="0.81498488"
                           z3="5.80433"
                           zFract="0.24723236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21293"
                           xFract="0.31812429"
                           y3="5.08626"
                           yFract="0.56701493"
                           z3="5.90771"
                           zFract="0.25212401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51765"
                           xFract="0.31893071"
                           y3="7.3429"
                           yFract="0.81858456"
                           z3="6.00649"
                           zFract="0.24924782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79944"
                           xFract="0.14456009"
                           y3="5.75129"
                           yFract="0.6411523"
                           z3="8.07355"
                           zFract="0.35721045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09624"
                           xFract="0.14343032"
                           y3="8.02901"
                           yFract="0.89507193"
                           z3="8.04301"
                           zFract="0.34822452"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42921"
                           xFract="0.39707354"
                           y3="5.78176"
                           yFract="0.64454909"
                           z3="8.16782"
                           zFract="0.35401612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68222"
                           xFract="0.39466843"
                           y3="8.00622"
                           yFract="0.8925313"
                           z3="8.22981"
                           zFract="0.34960825"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2409"
                           xFract="0.56981841"
                           y3="0.60246"
                           yFract="0.06716208"
                           z3="5.69094"
                           zFract="0.24931112"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50257"
                           xFract="0.5660386"
                           y3="2.86675"
                           yFract="0.31958454"
                           z3="5.80475"
                           zFract="0.24725504"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82328"
                           xFract="0.81910311"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.84772"
                           zFract="0.24924153"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11221"
                           xFract="0.81924282"
                           y3="2.84974"
                           yFract="0.31768827"
                           z3="6.00582"
                           zFract="0.24923367"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42273"
                           xFract="0.64694634"
                           y3="1.27079"
                           yFract="0.14166734"
                           z3="7.88744"
                           zFract="0.34834883"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71243"
                           xFract="0.64734984"
                           y3="3.50854"
                           yFract="0.39113112"
                           z3="8.04381"
                           zFract="0.34826288"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98259"
                           xFract="0.89431405"
                           y3="1.27223"
                           yFract="0.14182787"
                           z3="8.20639"
                           zFract="0.35599828"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2668"
                           xFract="0.89419407"
                           y3="3.50985"
                           yFract="0.39127716"
                           z3="8.20355"
                           zFract="0.3484217"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82064"
                           xFract="0.56989916"
                           y3="5.09163"
                           yFract="0.56761358"
                           z3="6.00668"
                           zFract="0.24925686"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1045"
                           xFract="0.56921892"
                           y3="7.33873"
                           yFract="0.81811969"
                           z3="6.10716"
                           zFract="0.24653695"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39195"
                           xFract="0.8184703"
                           y3="5.09133"
                           yFract="0.56758013"
                           z3="6.16452"
                           zFract="0.2492799"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68453"
                           xFract="0.81840363"
                           y3="7.34256"
                           yFract="0.81854666"
                           z3="6.32379"
                           zFract="0.24929986"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98137"
                           xFract="0.64488751"
                           y3="5.76176"
                           yFract="0.64231949"
                           z3="8.22925"
                           zFract="0.34958163"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26986"
                           xFract="0.64484253"
                           y3="8.00548"
                           yFract="0.89244881"
                           z3="8.38827"
                           zFract="0.34961414"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52453"
                           xFract="0.88976242"
                           y3="5.77902"
                           yFract="0.64424363"
                           z3="8.48358"
                           zFract="0.35420604"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85818"
                           xFract="0.89392621"
                           y3="8.02556"
                           yFract="0.89468732"
                           z3="8.52013"
                           zFract="0.34832913"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41451"
                           xFract="0.22407366"
                           y3="1.90863"
                           yFract="0.21277357"
                           z3="8.56666"
                           zFract="0.39087428"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11454"
                           xFract="0.48534457"
                           y3="1.9037"
                           yFract="0.21222398"
                           z3="8.7286"
                           zFract="0.39072695"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45636"
                           xFract="0.48576288"
                           y3="4.23191"
                           yFract="0.47177222"
                           z3="8.88706"
                           zFract="0.39043807"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.10025"
                           xFract="0.22436472"
                           y3="6.57853"
                           yFract="0.7333728"
                           z3="8.88598"
                           zFract="0.3903811"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66411"
                           xFract="0.4767637"
                           y3="6.49633"
                           yFract="0.72420916"
                           z3="9.09524"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06428"
                           xFract="0.06902636"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.37326"
                           zFract="0.24925792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37997"
                           xFract="0.07084599"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.48858"
                           zFract="0.24712851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64496"
                           xFract="0.31887586"
                           y3="0.60259"
                           yFract="0.06717657"
                           z3="5.53116"
                           zFract="0.24926796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93547"
                           xFract="0.31830145"
                           y3="2.85936"
                           yFract="0.3187607"
                           z3="5.7492"
                           zFract="0.25205562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21584"
                           xFract="0.14349814"
                           y3="1.27307"
                           yFract="0.14192151"
                           z3="7.57019"
                           zFract="0.34841136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51983"
                           xFract="0.14477043"
                           y3="3.52005"
                           yFract="0.39241425"
                           z3="7.91495"
                           zFract="0.35715127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81252"
                           xFract="0.39674901"
                           y3="1.23266"
                           yFract="0.13741661"
                           z3="7.85156"
                           zFract="0.35425258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09106"
                           xFract="0.39338936"
                           y3="3.51875"
                           yFract="0.39226933"
                           z3="8.07329"
                           zFract="0.35719979"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6465"
                           xFract="0.06998767"
                           y3="5.08723"
                           yFract="0.56712306"
                           z3="5.74894"
                           zFract="0.25204191"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93156"
                           xFract="0.07069842"
                           y3="7.31137"
                           yFract="0.81506961"
                           z3="5.80301"
                           zFract="0.24716868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21374"
                           xFract="0.31817816"
                           y3="5.0867"
                           yFract="0.56706398"
                           z3="5.90662"
                           zFract="0.25206954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51792"
                           xFract="0.31894015"
                           y3="7.3432"
                           yFract="0.81861801"
                           z3="6.00573"
                           zFract="0.24921071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79911"
                           xFract="0.14452597"
                           y3="5.75133"
                           yFract="0.64115676"
                           z3="8.07349"
                           zFract="0.3572085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09584"
                           xFract="0.1433389"
                           y3="8.02996"
                           yFract="0.89517783"
                           z3="8.04194"
                           zFract="0.34817364"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42782"
                           xFract="0.3969936"
                           y3="5.78078"
                           yFract="0.64443984"
                           z3="8.16756"
                           zFract="0.35400951"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68229"
                           xFract="0.39466797"
                           y3="8.00635"
                           yFract="0.8925458"
                           z3="8.22925"
                           zFract="0.34958143"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24087"
                           xFract="0.56982883"
                           y3="0.60222"
                           yFract="0.06713533"
                           z3="5.69024"
                           zFract="0.24927861"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50324"
                           xFract="0.56611336"
                           y3="2.86657"
                           yFract="0.31956447"
                           z3="5.8034"
                           zFract="0.24718976"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82294"
                           xFract="0.81908413"
                           y3="0.60833"
                           yFract="0.06781647"
                           z3="5.84726"
                           zFract="0.24922124"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11209"
                           xFract="0.81922066"
                           y3="2.84993"
                           yFract="0.31770945"
                           z3="6.00557"
                           zFract="0.24922191"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42271"
                           xFract="0.64692442"
                           y3="1.27115"
                           yFract="0.14170747"
                           z3="7.88652"
                           zFract="0.34830491"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71254"
                           xFract="0.64736602"
                           y3="3.50844"
                           yFract="0.39111997"
                           z3="8.04279"
                           zFract="0.34821463"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98359"
                           xFract="0.89439405"
                           y3="1.27253"
                           yFract="0.14186131"
                           z3="8.20549"
                           zFract="0.35595246"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26676"
                           xFract="0.89423519"
                           y3="3.50904"
                           yFract="0.39118686"
                           z3="8.20251"
                           zFract="0.34837413"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06385"
                           xFract="0.06896592"
                           y3="0.60994"
                           yFract="0.06799595"
                           z3="5.37239"
                           zFract="0.24921757"/>
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                           x3="2.37935"
                           xFract="0.07076051"
                           y3="2.86755"
                           yFract="0.31967372"
                           z3="5.48786"
                           zFract="0.24709558"/>
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                           x3="3.64512"
                           xFract="0.31889022"
                           y3="0.60261"
                           yFract="0.0671788"
                           z3="5.53002"
                           zFract="0.24921372"/>
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                           x3="4.93552"
                           xFract="0.31828463"
                           y3="2.85975"
                           yFract="0.31880418"
                           z3="5.74646"
                           zFract="0.25192564"/>
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                           x3="2.22008"
                           xFract="0.14384358"
                           y3="1.27423"
                           yFract="0.14205083"
                           z3="7.56568"
                           zFract="0.34818454"/>
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                           xFract="0.14465356"
                           y3="3.51829"
                           yFract="0.39221805"
                           z3="7.92176"
                           zFract="0.3574817"/>
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                           x3="4.81129"
                           xFract="0.39645242"
                           y3="1.23586"
                           yFract="0.13777335"
                           z3="7.85117"
                           zFract="0.35423239"/>
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                           xFract="0.39340567"
                           y3="3.51917"
                           yFract="0.39231615"
                           z3="8.07812"
                           zFract="0.35742564"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08732"
                           yFract="0.5671331"
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                           y3="7.3130"
                           yFract="0.81525132"
                           z3="5.80117"
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                           xFract="0.31821427"
                           y3="5.08692"
                           yFract="0.56708851"
                           z3="5.90278"
                           zFract="0.25188668"/>
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                           xFract="0.31897715"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.00505"
                           zFract="0.24917744"/>
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                           xFract="0.14448242"
                           y3="5.75335"
                           yFract="0.64138195"
                           z3="8.07766"
                           zFract="0.35739969"/>
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                           y3="8.02616"
                           yFract="0.89475421"
                           z3="8.03909"
                           zFract="0.34804391"/>
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                           xFract="0.39671475"
                           y3="5.78138"
                           yFract="0.64450672"
                           z3="8.16814"
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                           xFract="0.39461018"
                           y3="8.00706"
                           yFract="0.89262495"
                           z3="8.22701"
                           zFract="0.34947518"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06377"
                           xFract="0.06895318"
                           y3="0.61003"
                           yFract="0.06800598"
                           z3="5.37202"
                           zFract="0.2492002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37972"
                           xFract="0.07077129"
                           y3="2.8680"
                           yFract="0.31972389"
                           z3="5.48786"
                           zFract="0.24709376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64545"
                           xFract="0.31890435"
                           y3="0.60293"
                           yFract="0.06721448"
                           z3="5.52933"
                           zFract="0.2491797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93538"
                           xFract="0.31820168"
                           y3="2.8610"
                           yFract="0.31894353"
                           z3="5.74683"
                           zFract="0.2519414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2200"
                           xFract="0.14386251"
                           y3="1.27375"
                           yFract="0.14199732"
                           z3="7.56278"
                           zFract="0.34804884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51749"
                           xFract="0.14457921"
                           y3="3.51942"
                           yFract="0.39234402"
                           z3="7.92525"
                           zFract="0.35764471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81246"
                           xFract="0.39660827"
                           y3="1.23509"
                           yFract="0.13768751"
                           z3="7.85054"
                           zFract="0.3542006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09047"
                           xFract="0.39329235"
                           y3="3.51947"
                           yFract="0.39234959"
                           z3="8.08078"
                           zFract="0.35755344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64755"
                           xFract="0.0700975"
                           y3="5.08708"
                           yFract="0.56710634"
                           z3="5.74547"
                           zFract="0.25187552"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93108"
                           xFract="0.07058095"
                           y3="7.31265"
                           yFract="0.8152123"
                           z3="5.8011"
                           zFract="0.24707787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2134"
                           xFract="0.31815418"
                           y3="5.08654"
                           yFract="0.56704614"
                           z3="5.90261"
                           zFract="0.25188172"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51822"
                           xFract="0.31898192"
                           y3="7.34297"
                           yFract="0.81859237"
                           z3="6.00484"
                           zFract="0.24916826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79869"
                           xFract="0.14440707"
                           y3="5.75274"
                           yFract="0.64131394"
                           z3="8.07994"
                           zFract="0.35751147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09718"
                           xFract="0.14370611"
                           y3="8.02568"
                           yFract="0.8947007"
                           z3="8.03741"
                           zFract="0.34796333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42635"
                           xFract="0.39677986"
                           y3="5.78207"
                           yFract="0.64458365"
                           z3="8.16837"
                           zFract="0.35404978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68225"
                           xFract="0.39460136"
                           y3="8.00748"
                           yFract="0.89267177"
                           z3="8.22577"
                           zFract="0.34941558"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23976"
                           xFract="0.56972042"
                           y3="0.60224"
                           yFract="0.06713756"
                           z3="5.68847"
                           zFract="0.24919832"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50353"
                           xFract="0.56615916"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="5.80224"
                           zFract="0.24713476"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82203"
                           xFract="0.81898617"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.84628"
                           zFract="0.24917736"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11168"
                           xFract="0.81918214"
                           y3="2.84991"
                           yFract="0.31770722"
                           z3="6.00471"
                           zFract="0.24918258"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42086"
                           xFract="0.64662842"
                           y3="1.27326"
                           yFract="0.14194269"
                           z3="7.87987"
                           zFract="0.34799318"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70923"
                           xFract="0.64678229"
                           y3="3.51319"
                           yFract="0.3916495"
                           z3="8.03761"
                           zFract="0.34797202"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98245"
                           xFract="0.89419389"
                           y3="1.27415"
                           yFract="0.14204191"
                           z3="8.19666"
                           zFract="0.35553671"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26867"
                           xFract="0.89419658"
                           y3="3.51306"
                           yFract="0.39163501"
                           z3="8.19528"
                           zFract="0.34802102"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82053"
                           xFract="0.56983077"
                           y3="5.09267"
                           yFract="0.56772951"
                           z3="6.00449"
                           zFract="0.24915218"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10399"
                           xFract="0.56916573"
                           y3="7.3388"
                           yFract="0.8181275"
                           z3="6.10576"
                           zFract="0.24647229"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39158"
                           xFract="0.81836789"
                           y3="5.09253"
                           yFract="0.56771391"
                           z3="6.16208"
                           zFract="0.24916392"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68293"
                           xFract="0.81826174"
                           y3="7.34233"
                           yFract="0.81852102"
                           z3="6.32096"
                           zFract="0.24917143"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98197"
                           xFract="0.64491775"
                           y3="5.76226"
                           yFract="0.64237523"
                           z3="8.22524"
                           zFract="0.34938999"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26969"
                           xFract="0.64476945"
                           y3="8.0065"
                           yFract="0.89256252"
                           z3="8.38484"
                           zFract="0.34945121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52612"
                           xFract="0.8898417"
                           y3="5.78036"
                           yFract="0.64439302"
                           z3="8.48212"
                           zFract="0.35413038"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8576"
                           xFract="0.89392456"
                           y3="8.02458"
                           yFract="0.89457807"
                           z3="8.51278"
                           zFract="0.34798589"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41281"
                           xFract="0.22416811"
                           y3="1.90397"
                           yFract="0.21225408"
                           z3="8.56584"
                           zFract="0.3908483"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11641"
                           xFract="0.48554588"
                           y3="1.90333"
                           yFract="0.21218273"
                           z3="8.7300"
                           zFract="0.39078818"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45623"
                           xFract="0.48561537"
                           y3="4.23434"
                           yFract="0.47204311"
                           z3="8.89146"
                           zFract="0.39064184"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.10014"
                           xFract="0.224283"
                           y3="6.57981"
                           yFract="0.73351549"
                           z3="8.89092"
                           zFract="0.3906122"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66621"
                           xFract="0.47683009"
                           y3="6.49879"
                           yFract="0.7244834"
                           z3="9.08857"
                           zFract="0.3926622"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91896"
                           xFract="0.47667606"
                           y3="8.68226"
                           yFract="0.96789607"
                           z3="9.24409"
                           zFract="0.39273345"/>
                     <atom elementType="H"
                           id="a71"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
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               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06385"
                           xFract="0.06897313"
                           y3="0.60981"
                           yFract="0.06798146"
                           z3="5.3708"
                           zFract="0.24914282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38066"
                           xFract="0.07082161"
                           y3="2.86873"
                           yFract="0.31980527"
                           z3="5.48782"
                           zFract="0.24708795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.31891868"
                           y3="0.60349"
                           yFract="0.06727691"
                           z3="5.52841"
                           zFract="0.24913403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93511"
                           xFract="0.31811783"
                           y3="2.86204"
                           yFract="0.31905947"
                           z3="5.74916"
                           zFract="0.2520503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21954"
                           xFract="0.14382859"
                           y3="1.27356"
                           yFract="0.14197613"
                           z3="7.56099"
                           zFract="0.34796609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51775"
                           xFract="0.14455104"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.92787"
                           zFract="0.35776589"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81264"
                           xFract="0.39660957"
                           y3="1.23538"
                           yFract="0.13771984"
                           z3="7.84969"
                           zFract="0.35415952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08878"
                           xFract="0.3930729"
                           y3="3.52048"
                           yFract="0.39246219"
                           z3="8.08282"
                           zFract="0.35765281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64816"
                           xFract="0.07016313"
                           y3="5.08696"
                           yFract="0.56709297"
                           z3="5.74767"
                           zFract="0.25197769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93087"
                           xFract="0.07063284"
                           y3="7.31135"
                           yFract="0.81506738"
                           z3="5.80145"
                           zFract="0.24709715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21232"
                           xFract="0.31806199"
                           y3="5.08632"
                           yFract="0.56702162"
                           z3="5.90488"
                           zFract="0.25199223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51786"
                           xFract="0.31896822"
                           y3="7.34259"
                           yFract="0.81855001"
                           z3="6.00427"
                           zFract="0.24914306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79827"
                           xFract="0.14444366"
                           y3="5.75135"
                           yFract="0.64115899"
                           z3="8.08173"
                           zFract="0.35759941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09745"
                           xFract="0.14374609"
                           y3="8.02543"
                           yFract="0.89467283"
                           z3="8.03654"
                           zFract="0.34792195"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42557"
                           xFract="0.39669169"
                           y3="5.7823"
                           yFract="0.64460929"
                           z3="8.16869"
                           zFract="0.35406674"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68233"
                           xFract="0.39455856"
                           y3="8.00839"
                           yFract="0.89277321"
                           z3="8.22383"
                           zFract="0.34932235"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23901"
                           xFract="0.56963349"
                           y3="0.6025"
                           yFract="0.06716654"
                           z3="5.68793"
                           zFract="0.24917459"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50208"
                           xFract="0.56597624"
                           y3="2.86702"
                           yFract="0.31961464"
                           z3="5.80243"
                           zFract="0.24714662"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82171"
                           xFract="0.81895246"
                           y3="0.60856"
                           yFract="0.06784211"
                           z3="5.84473"
                           zFract="0.24910511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11133"
                           xFract="0.81910888"
                           y3="2.85062"
                           yFract="0.31778637"
                           z3="6.00339"
                           zFract="0.24912017"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42034"
                           xFract="0.64657093"
                           y3="1.27339"
                           yFract="0.14195718"
                           z3="7.87865"
                           zFract="0.34793694"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70887"
                           xFract="0.64668141"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.03668"
                           zFract="0.34792722"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98276"
                           xFract="0.89418554"
                           y3="1.27484"
                           yFract="0.14211883"
                           z3="8.19331"
                           zFract="0.35537671"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2679"
                           xFract="0.8940855"
                           y3="3.51372"
                           yFract="0.39170858"
                           z3="8.19369"
                           zFract="0.34794717"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
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                     <atom elementType="Cu"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12Cu64I">
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                     <scalar units="unit:dalton">4193.848469999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0640"
                           xFract="0.06900651"
                           y3="0.60947"
                           yFract="0.06794356"
                           z3="5.36947"
                           zFract="0.24908024"/>
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                           xFract="0.07085886"
                           y3="2.86933"
                           yFract="0.31987216"
                           z3="5.48785"
                           zFract="0.24708625"/>
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                           x3="3.64594"
                           xFract="0.3188934"
                           y3="0.60398"
                           yFract="0.06733153"
                           z3="5.52773"
                           zFract="0.24910109"/>
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                           x3="4.93478"
                           xFract="0.31807094"
                           y3="2.86231"
                           yFract="0.31908957"
                           z3="5.75186"
                           zFract="0.2521781"/>
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                           xFract="0.14379176"
                           y3="1.27391"
                           yFract="0.14201515"
                           z3="7.56041"
                           zFract="0.34793867"/>
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                           xFract="0.14445861"
                           y3="3.52006"
                           yFract="0.39241536"
                           z3="7.9286"
                           zFract="0.35780413"/>
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                           x3="4.81241"
                           xFract="0.3965318"
                           y3="1.23638"
                           yFract="0.13783132"
                           z3="7.84932"
                           zFract="0.35414107"/>
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                           y3="3.52072"
                           yFract="0.39248894"
                           z3="8.08386"
                           zFract="0.35770289"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56707959"
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                           xFract="0.07068551"
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                           yFract="0.81494029"
                           z3="5.80168"
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                           xFract="0.3180042"
                           y3="5.08656"
                           yFract="0.56704837"
                           z3="5.90798"
                           zFract="0.25213932"/>
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                           y3="7.34245"
                           yFract="0.8185344"
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                           yFract="0.64118797"
                           z3="8.08297"
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                           y3="8.02509"
                           yFract="0.89463493"
                           z3="8.03671"
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                           y3="5.78241"
                           yFract="0.64462155"
                           z3="8.16958"
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                           xFract="0.39452921"
                           y3="8.00864"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06401"
                           xFract="0.0690097"
                           y3="0.60943"
                           yFract="0.0679391"
                           z3="5.36934"
                           zFract="0.24907415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38144"
                           xFract="0.07086092"
                           y3="2.86938"
                           yFract="0.31987773"
                           z3="5.48786"
                           zFract="0.2470865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6459"
                           xFract="0.31888676"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.52767"
                           zFract="0.24909829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93474"
                           xFract="0.31806763"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="5.75212"
                           zFract="0.25219049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21939"
                           xFract="0.14379077"
                           y3="1.27398"
                           yFract="0.14202296"
                           z3="7.56035"
                           zFract="0.34793564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51632"
                           xFract="0.14443835"
                           y3="3.51992"
                           yFract="0.39239976"
                           z3="7.92861"
                           zFract="0.35780568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81242"
                           xFract="0.39652611"
                           y3="1.2365"
                           yFract="0.1378447"
                           z3="7.84932"
                           zFract="0.35414084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08836"
                           xFract="0.39302341"
                           y3="3.52064"
                           yFract="0.39248002"
                           z3="8.08396"
                           zFract="0.35770751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64771"
                           xFract="0.0701274"
                           y3="5.08682"
                           yFract="0.56707736"
                           z3="5.75097"
                           zFract="0.25213482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93075"
                           xFract="0.07068898"
                           y3="7.31013"
                           yFract="0.81493137"
                           z3="5.80167"
                           zFract="0.2471099"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21187"
                           xFract="0.31800184"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.90831"
                           zFract="0.25215476"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51744"
                           xFract="0.31893484"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.00353"
                           zFract="0.2491096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79817"
                           xFract="0.14440734"
                           y3="5.75183"
                           yFract="0.6412125"
                           z3="8.08313"
                           zFract="0.3576649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09716"
                           xFract="0.14374082"
                           y3="8.02502"
                           yFract="0.89462712"
                           z3="8.03676"
                           zFract="0.34793385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42498"
                           xFract="0.39662633"
                           y3="5.78245"
                           yFract="0.64462601"
                           z3="8.16974"
                           zFract="0.3541177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68214"
                           xFract="0.39452964"
                           y3="8.00858"
                           yFract="0.8927944"
                           z3="8.22194"
                           zFract="0.34923347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23869"
                           xFract="0.56956257"
                           y3="0.60322"
                           yFract="0.06724681"
                           z3="5.6871"
                           zFract="0.24913518"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50075"
                           xFract="0.56579881"
                           y3="2.8679"
                           yFract="0.31971274"
                           z3="5.80262"
                           zFract="0.24715794"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82109"
                           xFract="0.81889697"
                           y3="0.60848"
                           yFract="0.06783319"
                           z3="5.84325"
                           zFract="0.24903725"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1109"
                           xFract="0.81900845"
                           y3="2.85168"
                           yFract="0.31790454"
                           z3="6.00182"
                           zFract="0.24904561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42008"
                           xFract="0.64653747"
                           y3="1.27354"
                           yFract="0.1419739"
                           z3="7.87872"
                           zFract="0.34794074"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70804"
                           xFract="0.64655453"
                           y3="3.51522"
                           yFract="0.3918758"
                           z3="8.03694"
                           zFract="0.34794047"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98221"
                           xFract="0.89411683"
                           y3="1.27512"
                           yFract="0.14215004"
                           z3="8.18874"
                           zFract="0.35516236"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26737"
                           xFract="0.89398096"
                           y3="3.51468"
                           yFract="0.3918156"
                           z3="8.19325"
                           zFract="0.34792635"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81899"
                           xFract="0.56963804"
                           y3="5.09346"
                           yFract="0.56781758"
                           z3="6.00341"
                           zFract="0.24910438"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10401"
                           xFract="0.56913712"
                           y3="7.33935"
                           yFract="0.81818881"
                           z3="6.10362"
                           zFract="0.24637042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39203"
                           xFract="0.81836919"
                           y3="5.09329"
                           yFract="0.56779863"
                           z3="6.16055"
                           zFract="0.24908921"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68313"
                           xFract="0.81830217"
                           y3="7.34195"
                           yFract="0.81847866"
                           z3="6.31944"
                           zFract="0.24909982"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98165"
                           xFract="0.64479463"
                           y3="5.76392"
                           yFract="0.64256029"
                           z3="8.22134"
                           zFract="0.34920426"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27023"
                           xFract="0.64474113"
                           y3="8.00795"
                           yFract="0.89272416"
                           z3="8.38147"
                           zFract="0.34928833"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52634"
                           xFract="0.88982688"
                           y3="5.78101"
                           yFract="0.64446548"
                           z3="8.48161"
                           zFract="0.35410461"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85686"
                           xFract="0.89384581"
                           y3="8.02471"
                           yFract="0.89459256"
                           z3="8.51096"
                           zFract="0.34790199"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41096"
                           xFract="0.22403093"
                           y3="1.90322"
                           yFract="0.21217047"
                           z3="8.56406"
                           zFract="0.39077097"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.11665"
                           xFract="0.48547356"
                           y3="1.90505"
                           yFract="0.21237447"
                           z3="8.72983"
                           zFract="0.3907766"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45457"
                           xFract="0.48544103"
                           y3="4.23459"
                           yFract="0.47207098"
                           z3="8.89326"
                           zFract="0.39073108"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.09783"
                           xFract="0.22407082"
                           y3="6.57961"
                           yFract="0.7334932"
                           z3="8.89313"
                           zFract="0.3907234"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66686"
                           xFract="0.47679908"
                           y3="6.50048"
                           yFract="0.7246718"
                           z3="9.08524"
                           zFract="0.3925005"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91937"
                           xFract="0.47666128"
                           y3="8.68324"
                           yFract="0.96800532"
                           z3="9.24075"
                           zFract="0.39257315"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.62758"
                           xFract="0.72264721"
                           y3="2.00489"
                           yFract="0.22350461"
                           z3="8.89808"
                           zFract="0.39129745"/>
                     <atom elementType="H"
                           id="a72"
                           x3="11.24303"
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a71" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a74" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a73" order="S"/>
                     <bond atomRefs2="a63 a74" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a75" order="S"/>
                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12Cu64I">
                     <atomArray count="12 64 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4193.848469999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="77">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="77">0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="77">-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="77">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="77">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-130.31320857</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-130.27349851</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-130.29997188</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4402</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5100739E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06386"
                        xFract="0.06900298"
                        y3="0.60929"
                        yFract="0.06792349"
                        z3="5.36949"
                        zFract="0.24908189"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.38096"
                        xFract="0.07081563"
                        y3="2.86936"
                        yFract="0.3198755"
                        z3="5.48778"
                        zFract="0.24708414"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64567"
                        xFract="0.31886675"
                        y3="0.60399"
                        yFract="0.06733265"
                        z3="5.52767"
                        zFract="0.24909902"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93462"
                        xFract="0.3180527"
                        y3="2.86236"
                        yFract="0.31909514"
                        z3="5.7518"
                        zFract="0.25217565"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21863"
                        xFract="0.14373008"
                        y3="1.27375"
                        yFract="0.14199732"
                        z3="7.55973"
                        zFract="0.34790899"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5157"
                        xFract="0.14437564"
                        y3="3.51997"
                        yFract="0.39240533"
                        z3="7.92846"
                        zFract="0.35780031"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81232"
                        xFract="0.39653421"
                        y3="1.23618"
                        yFract="0.13780902"
                        z3="7.8493"
                        zFract="0.35414072"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08833"
                        xFract="0.39301663"
                        y3="3.52071"
                        yFract="0.39248783"
                        z3="8.08425"
                        zFract="0.35772115"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.64753"
                        xFract="0.07011556"
                        y3="5.08672"
                        yFract="0.56706621"
                        z3="5.75129"
                        zFract="0.25215059"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93081"
                        xFract="0.07068146"
                        y3="7.31037"
                        yFract="0.81495813"
                        z3="5.80147"
                        zFract="0.2470999"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21187"
                        xFract="0.31799017"
                        y3="5.08683"
                        yFract="0.56707847"
                        z3="5.90864"
                        zFract="0.25216996"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51736"
                        xFract="0.31891489"
                        y3="7.34268"
                        yFract="0.81856004"
                        z3="6.00343"
                        zFract="0.24910475"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79769"
                        xFract="0.14434927"
                        y3="5.75204"
                        yFract="0.64123591"
                        z3="8.08362"
                        zFract="0.35768904"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09713"
                        xFract="0.14372182"
                        y3="8.02531"
                        yFract="0.89465945"
                        z3="8.03673"
                        zFract="0.34793203"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.42493"
                        xFract="0.39660373"
                        y3="5.78277"
                        yFract="0.64466168"
                        z3="8.17038"
                        zFract="0.35414748"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68203"
                        xFract="0.39449679"
                        y3="8.00898"
                        yFract="0.89283899"
                        z3="8.22142"
                        zFract="0.3492086"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
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                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a74" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a75" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a75" order="S"/>
               </bondArray>
               <formula concise="H12Cu64I">
                  <atomArray count="12 64 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.848469999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
