<?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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                        xFract="0.168434"
                        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"
                        x3="6.48497884"
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                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        id="a5"
                        x3="3.77278399"
                        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"
                        yFract="0.64171902"
                        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"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        id="a38"
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                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
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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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                        id="a40"
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                        y3="4.42621692"
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                        z3="5.78259744"
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                        id="a43"
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                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
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                        z3="2.06519826"
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                        y3="7.33689179"
                        yFract="0.81791477"
                        z3="6.33563363"
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                        id="a61"
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                        y3="5.75637362"
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                        zFract="0.34921118"/>
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                        yFract="0.89209252"
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                  <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="H12ClCu64">
                  <atomArray count="12 1 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</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 Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Cu H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 35.453</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">
               <molecule id="calculation.position.2">
                  <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"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06847"
                           xFract="0.06962908"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.38723"
                           zFract="0.24991045"/>
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                           id="a10"
                           x3="2.35817"
                           xFract="0.06949004"
                           y3="2.85356"
                           yFract="0.31811412"
                           z3="5.46604"
                           zFract="0.24615126"/>
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                           id="a11"
                           x3="3.65097"
                           xFract="0.3192197"
                           y3="0.60686"
                           yFract="0.06765259"
                           z3="5.54394"
                           zFract="0.24984606"/>
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                           id="a12"
                           x3="4.94051"
                           xFract="0.31921013"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.70253"
                           zFract="0.24985328"/>
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                           id="a13"
                           x3="2.23147"
                           xFract="0.14511008"
                           y3="1.27125"
                           yFract="0.14171862"
                           z3="7.58805"
                           zFract="0.34921139"/>
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                           id="a14"
                           x3="3.52243"
                           xFract="0.14518224"
                           y3="3.51716"
                           yFract="0.39209207"
                           z3="7.74721"
                           zFract="0.34923972"/>
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                           id="a15"
                           x3="4.80893"
                           xFract="0.39431679"
                           y3="1.27021"
                           yFract="0.14160268"
                           z3="7.90502"
                           zFract="0.35672084"/>
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                           id="a16"
                           x3="6.10613"
                           xFract="0.39474725"
                           y3="3.52053"
                           yFract="0.39246776"
                           z3="7.90511"
                           zFract="0.34922371"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.64505"
                           xFract="0.06962927"
                           y3="5.09116"
                           yFract="0.56756118"
                           z3="5.70378"
                           zFract="0.24991026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93475"
                           xFract="0.06949023"
                           y3="7.33868"
                           yFract="0.81811412"
                           z3="5.7826"
                           zFract="0.24615154"/>
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                           id="a27"
                           x3="6.22755"
                           xFract="0.31921989"
                           y3="5.09198"
                           yFract="0.56765259"
                           z3="5.8605"
                           zFract="0.24984634"/>
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                           id="a28"
                           x3="7.51709"
                           xFract="0.31921032"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.01908"
                           zFract="0.24985309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80805"
                           xFract="0.14511027"
                           y3="5.75637"
                           yFract="0.64171862"
                           z3="7.9046"
                           zFract="0.34921119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09901"
                           xFract="0.14518243"
                           y3="8.00228"
                           yFract="0.89209207"
                           z3="8.06377"
                           zFract="0.34924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38551"
                           xFract="0.39431699"
                           y3="5.75533"
                           yFract="0.64160268"
                           z3="8.22157"
                           zFract="0.35672064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68271"
                           xFract="0.39474744"
                           y3="8.00565"
                           yFract="0.89246776"
                           z3="8.22166"
                           zFract="0.34922352"/>
                     <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"/>
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                     <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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="1.06846"
                           xFract="0.06962811"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.38724"
                           zFract="0.24991095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35848"
                           xFract="0.06951112"
                           y3="2.85372"
                           yFract="0.31813196"
                           z3="5.46649"
                           zFract="0.24617132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65081"
                           xFract="0.31921589"
                           y3="0.60665"
                           yFract="0.06762918"
                           z3="5.54376"
                           zFract="0.24983838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94049"
                           xFract="0.31920986"
                           y3="2.85174"
                           yFract="0.31791123"
                           z3="5.70244"
                           zFract="0.24984915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23184"
                           xFract="0.14512641"
                           y3="1.2716"
                           yFract="0.14175763"
                           z3="7.58872"
                           zFract="0.34924133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52324"
                           xFract="0.14522888"
                           y3="3.51773"
                           yFract="0.39215562"
                           z3="7.75166"
                           zFract="0.34944625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8090"
                           xFract="0.39438687"
                           y3="1.26907"
                           yFract="0.14147559"
                           z3="7.90444"
                           zFract="0.35669519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10466"
                           xFract="0.39457739"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.90966"
                           zFract="0.34944165"/>
                     <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="3.64494"
                           xFract="0.06961642"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="5.70364"
                           zFract="0.24990391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93472"
                           xFract="0.06951232"
                           y3="7.33823"
                           yFract="0.81806395"
                           z3="5.78307"
                           zFract="0.24617454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22755"
                           xFract="0.31921767"
                           y3="5.09202"
                           yFract="0.56765705"
                           z3="5.86041"
                           zFract="0.24984203"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51722"
                           xFract="0.31921011"
                           y3="7.33712"
                           yFract="0.81794021"
                           z3="6.01895"
                           zFract="0.2498462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8078"
                           xFract="0.14516607"
                           y3="5.75493"
                           yFract="0.64155809"
                           z3="7.90928"
                           zFract="0.34943498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09892"
                           xFract="0.14520205"
                           y3="8.00177"
                           yFract="0.89203522"
                           z3="8.06442"
                           zFract="0.34927176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38662"
                           xFract="0.39439152"
                           y3="5.75592"
                           yFract="0.64166845"
                           z3="8.22104"
                           zFract="0.35669147"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68269"
                           xFract="0.39474884"
                           y3="8.00559"
                           yFract="0.89246107"
                           z3="8.22187"
                           zFract="0.34923358"/>
                     <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="6.24105"
                           xFract="0.56964576"
                           y3="0.60583"
                           yFract="0.06753777"
                           z3="5.70357"
                           zFract="0.24990056"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53032"
                           xFract="0.5694435"
                           y3="2.85374"
                           yFract="0.31813419"
                           z3="5.78306"
                           zFract="0.24617402"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8234"
                           xFract="0.81921133"
                           y3="0.60684"
                           yFract="0.06765036"
                           z3="5.86055"
                           zFract="0.24984902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11303"
                           xFract="0.81920546"
                           y3="2.85184"
                           yFract="0.31792237"
                           z3="6.01916"
                           zFract="0.24985677"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40355"
                           xFract="0.64504622"
                           y3="1.27162"
                           yFract="0.14175986"
                           z3="7.90523"
                           zFract="0.34924158"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69442"
                           xFract="0.64511413"
                           y3="3.51745"
                           yFract="0.3921244"
                           z3="8.06442"
                           zFract="0.34927172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98149"
                           xFract="0.89432211"
                           y3="1.27017"
                           yFract="0.14159822"
                           z3="8.22142"
                           zFract="0.35671355"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27903"
                           xFract="0.89477432"
                           y3="3.52069"
                           yFract="0.3924856"
                           z3="8.22232"
                           zFract="0.3492533"/>
                     <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="8.81778"
                           xFract="0.56964658"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="6.02014"
                           zFract="0.24990046"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10726"
                           xFract="0.56949016"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="6.0994"
                           zFract="0.24616324"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39978"
                           xFract="0.81918942"
                           y3="5.09201"
                           yFract="0.56765594"
                           z3="6.17687"
                           zFract="0.24983847"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68946"
                           xFract="0.81918227"
                           y3="7.33712"
                           yFract="0.81794021"
                           z3="6.33549"
                           zFract="0.24984637"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98057"
                           xFract="0.64510228"
                           y3="5.7565"
                           yFract="0.64173311"
                           z3="8.22138"
                           zFract="0.34922166"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27149"
                           xFract="0.64517501"
                           y3="8.00233"
                           yFract="0.89209765"
                           z3="8.38057"
                           zFract="0.34925165"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55712"
                           xFract="0.89419771"
                           y3="5.75588"
                           yFract="0.64166399"
                           z3="8.53753"
                           zFract="0.35669437"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8552"
                           xFract="0.89477598"
                           y3="8.00507"
                           yFract="0.8924031"
                           z3="8.53882"
                           zFract="0.34925317"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44189"
                           xFract="0.22159315"
                           y3="2.00096"
                           yFract="0.2230665"
                           z3="8.59818"
                           zFract="0.39212723"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.08027"
                           xFract="0.47637825"
                           y3="2.00551"
                           yFract="0.22357373"
                           z3="8.75833"
                           zFract="0.39205756"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34626"
                           xFract="0.47661723"
                           y3="4.20495"
                           yFract="0.46876672"
                           z3="8.91662"
                           zFract="0.39219453"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02002"
                           xFract="0.2215888"
                           y3="6.48886"
                           yFract="0.72337641"
                           z3="8.91469"
                           zFract="0.39211603"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.65581"
                           xFract="0.47621128"
                           y3="6.49183"
                           yFract="0.7237075"
                           z3="9.07619"
                           zFract="0.39212013"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.92106"
                           xFract="0.47643315"
                           y3="8.69029"
                           yFract="0.96879125"
                           z3="9.2345"
                           zFract="0.39226181"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.61548"
                           xFract="0.7216425"
                           y3="2.00192"
                           yFract="0.22317352"
                           z3="8.91599"
                           zFract="0.39218178"/>
                     <atom elementType="H"
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                  <formula concise="H12ClCu64">
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                     <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"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" 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 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"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="1.06832"
                           xFract="0.06961624"
                           y3="0.60601"
                           yFract="0.06755784"
                           z3="5.3874"
                           zFract="0.24991895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36124"
                           xFract="0.06969573"
                           y3="2.8552"
                           yFract="0.31829695"
                           z3="5.47055"
                           zFract="0.24635231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64936"
                           xFract="0.31918179"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.54215"
                           zFract="0.24976985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94036"
                           xFract="0.31921173"
                           y3="2.85148"
                           yFract="0.31788224"
                           z3="5.70166"
                           zFract="0.24981318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2351"
                           xFract="0.14526661"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="7.59474"
                           zFract="0.3495105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53056"
                           xFract="0.14565604"
                           y3="3.52278"
                           yFract="0.39271859"
                           z3="7.79171"
                           zFract="0.35130503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80961"
                           xFract="0.39501558"
                           y3="1.25881"
                           yFract="0.14033181"
                           z3="7.89928"
                           zFract="0.35646728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09137"
                           xFract="0.39304338"
                           y3="3.52552"
                           yFract="0.39302404"
                           z3="7.95062"
                           zFract="0.35140375"/>
                     <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="3.64399"
                           xFract="0.06950515"
                           y3="5.09155"
                           yFract="0.56760466"
                           z3="5.70235"
                           zFract="0.24984524"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93453"
                           xFract="0.06971608"
                           y3="7.33423"
                           yFract="0.81761803"
                           z3="5.78732"
                           zFract="0.24638215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22749"
                           xFract="0.31919299"
                           y3="5.09236"
                           yFract="0.56769496"
                           z3="5.85962"
                           zFract="0.24980438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51846"
                           xFract="0.31921503"
                           y3="7.33919"
                           yFract="0.81817097"
                           z3="6.01777"
                           zFract="0.24978353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80549"
                           xFract="0.14566301"
                           y3="5.74196"
                           yFract="0.64011219"
                           z3="7.95137"
                           zFract="0.35144783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09815"
                           xFract="0.14538417"
                           y3="7.99715"
                           yFract="0.89152018"
                           z3="8.07032"
                           zFract="0.34955988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39659"
                           xFract="0.39505984"
                           y3="5.76124"
                           yFract="0.64226152"
                           z3="8.21626"
                           zFract="0.35642844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68246"
                           xFract="0.39475771"
                           y3="8.00503"
                           yFract="0.89239864"
                           z3="8.22375"
                           zFract="0.34932382"/>
                     <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="6.24147"
                           xFract="0.56979076"
                           y3="0.60395"
                           yFract="0.06732819"
                           z3="5.7017"
                           zFract="0.24981432"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52692"
                           xFract="0.56902599"
                           y3="2.85534"
                           yFract="0.31831255"
                           z3="5.78725"
                           zFract="0.24637872"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82248"
                           xFract="0.81913351"
                           y3="0.60664"
                           yFract="0.06762807"
                           z3="5.86105"
                           zFract="0.24987558"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1130"
                           xFract="0.81916814"
                           y3="2.85246"
                           yFract="0.31799149"
                           z3="6.01989"
                           zFract="0.24989024"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39951"
                           xFract="0.64446967"
                           y3="1.27497"
                           yFract="0.14213332"
                           z3="7.91085"
                           zFract="0.34951262"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68954"
                           xFract="0.64449802"
                           y3="3.52005"
                           yFract="0.39241425"
                           z3="8.0703"
                           zFract="0.3495587"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98173"
                           xFract="0.89436752"
                           y3="1.26977"
                           yFract="0.14155363"
                           z3="8.22002"
                           zFract="0.35664752"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28231"
                           xFract="0.89501364"
                           y3="3.52209"
                           yFract="0.39264167"
                           z3="8.22819"
                           zFract="0.34951827"/>
                     <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="8.81956"
                           xFract="0.56980142"
                           y3="5.09151"
                           yFract="0.5676002"
                           z3="6.01838"
                           zFract="0.24981182"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10709"
                           xFract="0.56948649"
                           y3="7.33842"
                           yFract="0.81808513"
                           z3="6.10168"
                           zFract="0.24627161"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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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"
                           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="1.06779"
                           xFract="0.06957223"
                           y3="0.60588"
                           yFract="0.06754334"
                           z3="5.38802"
                           zFract="0.24994993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37232"
                           xFract="0.07043913"
                           y3="2.8611"
                           yFract="0.31895468"
                           z3="5.48675"
                           zFract="0.2470743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64354"
                           xFract="0.3190418"
                           y3="0.59713"
                           yFract="0.0665679"
                           z3="5.53567"
                           zFract="0.24949382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93983"
                           xFract="0.31921825"
                           y3="2.85044"
                           yFract="0.3177663"
                           z3="5.69855"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24817"
                           xFract="0.14583199"
                           y3="1.28732"
                           yFract="0.1435101"
                           z3="7.61885"
                           zFract="0.35058857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55985"
                           xFract="0.14736395"
                           y3="3.54301"
                           yFract="0.39497382"
                           z3="7.95191"
                           zFract="0.35874009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81205"
                           xFract="0.39752988"
                           y3="1.21778"
                           yFract="0.13575779"
                           z3="7.87864"
                           zFract="0.35555559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03821"
                           xFract="0.3869068"
                           y3="3.54349"
                           yFract="0.39502733"
                           z3="8.11448"
                           zFract="0.35925306"/>
                     <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="3.64018"
                           xFract="0.06905967"
                           y3="5.09294"
                           yFract="0.56775961"
                           z3="5.69719"
                           zFract="0.24961062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93376"
                           xFract="0.07053014"
                           y3="7.31823"
                           yFract="0.81583436"
                           z3="5.80433"
                           zFract="0.24721311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22728"
                           xFract="0.31909606"
                           y3="5.09374"
                           yFract="0.5678488"
                           z3="5.85647"
                           zFract="0.24965416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52341"
                           xFract="0.31923316"
                           y3="7.34748"
                           yFract="0.81909514"
                           z3="6.01306"
                           zFract="0.24953332"/>
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                           id="a29"
                           x3="4.79626"
                           xFract="0.1476512"
                           y3="5.69009"
                           yFract="0.63432974"
                           z3="8.11974"
                           zFract="0.35949967"/>
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                           id="a30"
                           x3="6.09504"
                           xFract="0.14611087"
                           y3="7.97865"
                           yFract="0.88945781"
                           z3="8.09389"
                           zFract="0.35071106"/>
                     <atom elementType="Cu"
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                           x3="7.43645"
                           xFract="0.39773008"
                           y3="5.78254"
                           yFract="0.64463604"
                           z3="8.19714"
                           zFract="0.35537635"/>
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                           id="a32"
                           x3="8.68157"
                           xFract="0.39479551"
                           y3="8.0028"
                           yFract="0.89215004"
                           z3="8.23125"
                           zFract="0.34968373"/>
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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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                           id="a35"
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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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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.24316"
                           xFract="0.57037116"
                           y3="0.59644"
                           yFract="0.06649097"
                           z3="5.69422"
                           zFract="0.24946931"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51331"
                           xFract="0.56735499"
                           y3="2.86174"
                           yFract="0.31902602"
                           z3="5.80402"
                           zFract="0.247198"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81879"
                           xFract="0.81882069"
                           y3="0.60585"
                           yFract="0.06754"
                           z3="5.86304"
                           zFract="0.24998137"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11288"
                           xFract="0.81901771"
                           y3="2.85496"
                           yFract="0.31827019"
                           z3="6.02283"
                           zFract="0.25002503"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38335"
                           xFract="0.64216512"
                           y3="1.28834"
                           yFract="0.1436238"
                           z3="7.93335"
                           zFract="0.35059779"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67002"
                           xFract="0.64203416"
                           y3="3.53044"
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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>
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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"
                           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="1.06808"
                           xFract="0.06959638"
                           y3="0.60595"
                           yFract="0.06755115"
                           z3="5.38768"
                           zFract="0.24993294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36624"
                           xFract="0.07003134"
                           y3="2.85786"
                           yFract="0.31859348"
                           z3="5.47785"
                           zFract="0.24667763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31911804"
                           y3="0.60131"
                           yFract="0.06703388"
                           z3="5.53923"
                           zFract="0.24964549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94012"
                           xFract="0.31921463"
                           y3="2.85101"
                           yFract="0.31782985"
                           z3="5.70026"
                           zFract="0.24974865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24099"
                           xFract="0.14552166"
                           y3="1.28041"
                           yFract="0.14273977"
                           z3="7.60561"
                           zFract="0.34999657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54376"
                           xFract="0.14642556"
                           y3="3.5319"
                           yFract="0.39373528"
                           z3="7.86392"
                           zFract="0.35465638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81071"
                           xFract="0.39614924"
                           y3="1.24031"
                           yFract="0.13826943"
                           z3="7.88998"
                           zFract="0.35605651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06741"
                           xFract="0.3902775"
                           y3="3.53362"
                           yFract="0.39392703"
                           z3="8.02448"
                           zFract="0.35494183"/>
                     <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="3.64228"
                           xFract="0.06930487"
                           y3="5.09218"
                           yFract="0.56767489"
                           z3="5.70002"
                           zFract="0.24973926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93419"
                           xFract="0.07008359"
                           y3="7.32702"
                           yFract="0.81681427"
                           z3="5.79499"
                           zFract="0.24675681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2274"
                           xFract="0.31914986"
                           y3="5.09298"
                           yFract="0.56776407"
                           z3="5.8582"
                           zFract="0.24973666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52069"
                           xFract="0.3192229"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="6.01564"
                           zFract="0.24967042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80133"
                           xFract="0.1465592"
                           y3="5.71858"
                           yFract="0.6375058"
                           z3="8.02726"
                           zFract="0.35507707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09675"
                           xFract="0.14571197"
                           y3="7.98881"
                           yFract="0.89059044"
                           z3="8.08094"
                           zFract="0.35007857"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41456"
                           xFract="0.3962638"
                           y3="5.77084"
                           yFract="0.64333173"
                           z3="8.20764"
                           zFract="0.35595412"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68206"
                           xFract="0.39477457"
                           y3="8.00403"
                           yFract="0.89228716"
                           z3="8.22713"
                           zFract="0.34948601"/>
                     <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"/>
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                           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"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="6.24223"
                           xFract="0.57005192"
                           y3="0.60057"
                           yFract="0.06695139"
                           z3="5.69833"
                           zFract="0.24965888"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52078"
                           xFract="0.56827199"
                           y3="2.85823"
                           yFract="0.31863473"
                           z3="5.79481"
                           zFract="0.24674806"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82081"
                           xFract="0.81899151"
                           y3="0.60629"
                           yFract="0.06758905"
                           z3="5.86195"
                           zFract="0.24992342"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11294"
                           xFract="0.81909959"
                           y3="2.85359"
                           yFract="0.31811746"
                           z3="6.02122"
                           zFract="0.24995124"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39223"
                           xFract="0.64343165"
                           y3="1.28099"
                           yFract="0.14280443"
                           z3="7.92099"
                           zFract="0.35000167"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68074"
                           xFract="0.64338694"
                           y3="3.52474"
                           yFract="0.39293709"
                           z3="8.0809"
                           zFract="0.35007604"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98216"
                           xFract="0.89444907"
                           y3="1.26905"
                           yFract="0.14147336"
                           z3="8.2175"
                           zFract="0.35652866"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28824"
                           xFract="0.89544748"
                           y3="3.5246"
                           yFract="0.39292148"
                           z3="8.23877"
                           zFract="0.34999581"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           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"/>
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                           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="8.82278"
                           xFract="0.57008048"
                           y3="5.09209"
                           yFract="0.56766486"
                           z3="6.01522"
                           zFract="0.24965257"/>
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                           id="a58"
                           x3="10.10679"
                           xFract="0.56948026"
                           y3="7.33801"
                           yFract="0.81803943"
                           z3="6.10579"
                           zFract="0.24646695"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39212"
                           xFract="0.81841121"
                           y3="5.09269"
                           yFract="0.56773174"
                           z3="6.17225"
                           zFract="0.24964161"/>
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                           id="a60"
                           x3="12.68547"
                           xFract="0.81847783"
                           y3="7.34286"
                           yFract="0.8185801"
                           z3="6.33181"
                           zFract="0.24967479"/>
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                           x3="9.98039"
                           xFract="0.64491106"
                           y3="5.75963"
                           yFract="0.64208204"
                           z3="8.22721"
                           zFract="0.34949183"/>
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                           id="a62"
                           x3="11.27025"
                           xFract="0.64499629"
                           y3="8.00339"
                           yFract="0.89221582"
                           z3="8.3868"
                           zFract="0.3495472"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53382"
                           xFract="0.8911802"
                           y3="5.76966"
                           yFract="0.64320018"
                           z3="8.52257"
                           zFract="0.35603323"/>
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                           id="a64"
                           x3="13.85431"
                           xFract="0.8955007"
                           y3="7.99047"
                           yFract="0.8907755"
                           z3="8.55401"
                           zFract="0.34999632"/>
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                           id="a65"
                           x3="3.4196"
                           xFract="0.22083899"
                           y3="1.97574"
                           yFract="0.22025498"
                           z3="8.56668"
                           zFract="0.39074845"/>
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                           id="a66"
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                           xFract="0.48070898"
                           y3="1.97588"
                           yFract="0.22027058"
                           z3="8.72738"
                           zFract="0.3905676"/>
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                           xFract="0.48137484"
                           y3="4.19773"
                           yFract="0.46796184"
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                           xFract="0.2207284"
                           y3="6.53372"
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                  <formula concise="H12ClCu64">
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                     <scalar units="unit:dalton">4102.396999999995</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"
                           zFract="0.05000384"/>
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                           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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60563"
                           yFract="0.06751547"
                           z3="5.39093"
                           zFract="0.25008735"/>
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                           xFract="0.07018034"
                           y3="2.85972"
                           yFract="0.31880083"
                           z3="5.48366"
                           zFract="0.24694093"/>
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                           xFract="0.31905646"
                           y3="0.60127"
                           yFract="0.06702942"
                           z3="5.53866"
                           zFract="0.24962058"/>
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                           xFract="0.31899144"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.71034"
                           zFract="0.25022236"/>
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                           y3="1.27601"
                           yFract="0.14224926"
                           z3="7.59939"
                           zFract="0.34973448"/>
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                           xFract="0.14646487"
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                           yFract="0.39370296"
                           z3="7.87768"
                           zFract="0.35530495"/>
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                           xFract="0.39614663"
                           y3="1.2398"
                           yFract="0.13821258"
                           z3="7.88097"
                           zFract="0.35563347"/>
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                           xFract="0.39014821"
                           y3="3.53325"
                           yFract="0.39388578"
                           z3="8.03877"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81639287"
                           z3="5.8008"
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                           yFract="0.56756898"
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                           yFract="0.81862581"
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                           yFract="0.63739878"
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                           yFract="0.89201738"
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                     <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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <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="1.06747"
                           xFract="0.06958628"
                           y3="0.60507"
                           yFract="0.06745304"
                           z3="5.39671"
                           zFract="0.25036193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37349"
                           xFract="0.07044617"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.49399"
                           zFract="0.2474091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6449"
                           xFract="0.31894669"
                           y3="0.60121"
                           yFract="0.06702273"
                           z3="5.53764"
                           zFract="0.24957597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93764"
                           xFract="0.31859451"
                           y3="2.85786"
                           yFract="0.31859348"
                           z3="5.72826"
                           zFract="0.25106455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21803"
                           xFract="0.14398139"
                           y3="1.26818"
                           yFract="0.14137637"
                           z3="7.58833"
                           zFract="0.3492685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54441"
                           xFract="0.14653338"
                           y3="3.53109"
                           yFract="0.39364499"
                           z3="7.90212"
                           zFract="0.35645697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80981"
                           xFract="0.39614165"
                           y3="1.23888"
                           yFract="0.13811002"
                           z3="7.86495"
                           zFract="0.35488134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06313"
                           xFract="0.38992153"
                           y3="3.53258"
                           yFract="0.39381109"
                           z3="8.06415"
                           zFract="0.35682634"/>
                     <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="3.64649"
                           xFract="0.06994395"
                           y3="5.0880"
                           yFract="0.5672089"
                           z3="5.72777"
                           zFract="0.2510425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93205"
                           xFract="0.0704598"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="5.81114"
                           zFract="0.24754199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21748"
                           xFract="0.31846027"
                           y3="5.08813"
                           yFract="0.5672234"
                           z3="5.88598"
                           zFract="0.2510832"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51935"
                           xFract="0.31904006"
                           y3="7.34389"
                           yFract="0.81869493"
                           z3="6.01373"
                           zFract="0.24958263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79902"
                           xFract="0.14648362"
                           y3="5.71592"
                           yFract="0.63720926"
                           z3="8.06778"
                           zFract="0.35699868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09681"
                           xFract="0.1437442"
                           y3="8.02435"
                           yFract="0.89455243"
                           z3="8.06317"
                           zFract="0.3491812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42043"
                           xFract="0.39660299"
                           y3="5.77495"
                           yFract="0.64378991"
                           z3="8.18106"
                           zFract="0.35467709"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67859"
                           xFract="0.39422091"
                           y3="8.00796"
                           yFract="0.89272528"
                           z3="8.22535"
                           zFract="0.34940553"/>
                     <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="6.24244"
                           xFract="0.57005501"
                           y3="0.60088"
                           yFract="0.06698594"
                           z3="5.69654"
                           zFract="0.24957336"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50964"
                           xFract="0.56692415"
                           y3="2.86311"
                           yFract="0.31917875"
                           z3="5.81125"
                           zFract="0.24754719"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81849"
                           xFract="0.81882667"
                           y3="0.60522"
                           yFract="0.06746977"
                           z3="5.87106"
                           zFract="0.25036143"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11156"
                           xFract="0.81891788"
                           y3="2.85446"
                           yFract="0.31821445"
                           z3="6.03073"
                           zFract="0.25040216"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42073"
                           xFract="0.64691072"
                           y3="1.26795"
                           yFract="0.14135073"
                           z3="7.90524"
                           zFract="0.34919861"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71155"
                           xFract="0.64732086"
                           y3="3.50753"
                           yFract="0.39101852"
                           z3="8.06337"
                           zFract="0.34918935"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98137"
                           xFract="0.89427441"
                           y3="1.27082"
                           yFract="0.14167068"
                           z3="8.20548"
                           zFract="0.35596125"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26433"
                           xFract="0.893907"
                           y3="3.51072"
                           yFract="0.39137414"
                           z3="8.2211"
                           zFract="0.34925485"/>
                     <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="8.82276"
                           xFract="0.57013574"
                           y3="5.09106"
                           yFract="0.56755003"
                           z3="6.01308"
                           zFract="0.24955345"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10618"
                           xFract="0.56939909"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.10686"
                           zFract="0.24651849"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39116"
                           xFract="0.81840004"
                           y3="5.09122"
                           yFract="0.56756787"
                           z3="6.17049"
                           zFract="0.24956385"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68547"
                           xFract="0.81842286"
                           y3="7.34385"
                           yFract="0.81869047"
                           z3="6.33005"
                           zFract="0.24959015"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98219"
                           xFract="0.64528497"
                           y3="5.75603"
                           yFract="0.64168071"
                           z3="8.22528"
                           zFract="0.34940165"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27489"
                           xFract="0.64530709"
                           y3="8.00587"
                           yFract="0.89249229"
                           z3="8.38548"
                           zFract="0.34946743"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52994"
                           xFract="0.89063022"
                           y3="5.77281"
                           yFract="0.64355134"
                           z3="8.49632"
                           zFract="0.35480149"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85619"
                           xFract="0.89384879"
                           y3="8.02349"
                           yFract="0.89445656"
                           z3="8.53764"
                           zFract="0.34916391"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.42349"
                           xFract="0.22279821"
                           y3="1.94723"
                           yFract="0.21707669"
                           z3="8.57001"
                           zFract="0.39094185"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.10435"
                           xFract="0.48207056"
                           y3="1.94492"
                           yFract="0.21681917"
                           z3="8.73158"
                           zFract="0.39082801"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.41514"
                           xFract="0.48259412"
                           y3="4.21722"
                           yFract="0.47013458"
                           z3="8.89004"
                           zFract="0.39072205"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.06777"
                           xFract="0.22296262"
                           y3="6.54724"
                           yFract="0.7298846"
                           z3="8.88849"
                           zFract="0.39064543"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66565"
                           xFract="0.47686759"
                           y3="6.49714"
                           yFract="0.72429946"
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                     <bond atomRefs2="a45 a71" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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"
                           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="1.06584"
                           xFract="0.0693382"
                           y3="0.6067"
                           yFract="0.06763476"
                           z3="5.39156"
                           zFract="0.2501211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37519"
                           xFract="0.07055552"
                           y3="2.8640"
                           yFract="0.31927797"
                           z3="5.49554"
                           zFract="0.24747563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6457"
                           xFract="0.31894961"
                           y3="0.60255"
                           yFract="0.06717212"
                           z3="5.53647"
                           zFract="0.24951626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93715"
                           xFract="0.31849884"
                           y3="2.85873"
                           yFract="0.31869047"
                           z3="5.7345"
                           zFract="0.25135873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21971"
                           xFract="0.14396664"
                           y3="1.27137"
                           yFract="0.14173199"
                           z3="7.58623"
                           zFract="0.34915931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52719"
                           xFract="0.14539913"
                           y3="3.52154"
                           yFract="0.39258035"
                           z3="7.89678"
                           zFract="0.35627083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81063"
                           xFract="0.39634586"
                           y3="1.23663"
                           yFract="0.13785919"
                           z3="7.8612"
                           zFract="0.35470592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08306"
                           xFract="0.39242557"
                           y3="3.52218"
                           yFract="0.3926517"
                           z3="8.05961"
                           zFract="0.35657214"/>
                     <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="3.64711"
                           xFract="0.07002776"
                           y3="5.08757"
                           yFract="0.56716097"
                           z3="5.73437"
                           zFract="0.25135261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93179"
                           xFract="0.07056684"
                           y3="7.31414"
                           yFract="0.81537841"
                           z3="5.8122"
                           zFract="0.24759669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21602"
                           xFract="0.31834857"
                           y3="5.0876"
                           yFract="0.56716431"
                           z3="5.89254"
                           zFract="0.25139759"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51848"
                           xFract="0.31903482"
                           y3="7.34247"
                           yFract="0.81853663"
                           z3="6.0123"
                           zFract="0.24952008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79943"
                           xFract="0.14526159"
                           y3="5.73864"
                           yFract="0.63974208"
                           z3="8.06251"
                           zFract="0.35671107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09605"
                           xFract="0.14384399"
                           y3="8.02123"
                           yFract="0.89420461"
                           z3="8.06038"
                           zFract="0.34905705"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4227"
                           xFract="0.3967369"
                           y3="5.77649"
                           yFract="0.64396159"
                           z3="8.17752"
                           zFract="0.35450105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68071"
                           xFract="0.39449803"
                           y3="8.00666"
                           yFract="0.89258035"
                           z3="8.22648"
                           zFract="0.34945486"/>
                     <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="6.2416"
                           xFract="0.56989829"
                           y3="0.60224"
                           yFract="0.06713756"
                           z3="5.69568"
                           zFract="0.24953296"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50699"
                           xFract="0.56660691"
                           y3="2.86421"
                           yFract="0.31930138"
                           z3="5.81228"
                           zFract="0.24760157"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82061"
                           xFract="0.81895608"
                           y3="0.60658"
                           yFract="0.06762138"
                           z3="5.8657"
                           zFract="0.25010032"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11185"
                           xFract="0.81906808"
                           y3="2.85226"
                           yFract="0.3179692"
                           z3="6.02478"
                           zFract="0.25012446"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41783"
                           xFract="0.64647602"
                           y3="1.27073"
                           yFract="0.14166065"
                           z3="7.90277"
                           zFract="0.34908587"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70767"
                           xFract="0.64684973"
                           y3="3.50926"
                           yFract="0.39121138"
                           z3="8.06094"
                           zFract="0.34908308"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9820"
                           xFract="0.89432587"
                           y3="1.27099"
                           yFract="0.14168963"
                           z3="8.20616"
                           zFract="0.35599121"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2681"
                           xFract="0.89423533"
                           y3="3.51137"
                           yFract="0.39144661"
                           z3="8.21925"
                           zFract="0.34915566"/>
                     <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"
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                           yFract="0.3189714"
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12ClCu64">
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                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.14">
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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"
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                           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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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           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="1.06401"
                           xFract="0.06904635"
                           y3="0.60877"
                           yFract="0.06786552"
                           z3="5.38089"
                           zFract="0.24961983"/>
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                           x3="2.37982"
                           xFract="0.0708637"
                           y3="2.86651"
                           yFract="0.31955778"
                           z3="5.49605"
                           zFract="0.24748212"/>
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                           x3="3.64572"
                           xFract="0.31887936"
                           y3="0.60385"
                           yFract="0.06731704"
                           z3="5.53303"
                           zFract="0.24935183"/>
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                           x3="4.93581"
                           xFract="0.31826102"
                           y3="2.86068"
                           yFract="0.31890786"
                           z3="5.74819"
                           zFract="0.25200481"/>
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                           x3="2.21878"
                           xFract="0.14384398"
                           y3="1.27196"
                           yFract="0.14179777"
                           z3="7.57924"
                           zFract="0.34883143"/>
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                           xFract="0.14393089"
                           y3="3.51045"
                           yFract="0.39134404"
                           z3="7.89888"
                           zFract="0.35645058"/>
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                           x3="4.81158"
                           xFract="0.3968103"
                           y3="1.22992"
                           yFract="0.13711116"
                           z3="7.84973"
                           zFract="0.35417358"/>
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                           xFract="0.39541241"
                           y3="3.50984"
                           yFract="0.39127604"
                           z3="8.06165"
                           zFract="0.35662023"/>
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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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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
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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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.07020476"
                           y3="5.08628"
                           yFract="0.56701716"
                           z3="5.74821"
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                           y3="7.30928"
                           yFract="0.81483662"
                           z3="5.81144"
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                           xFract="0.31810915"
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                           yFract="0.56699486"
                           z3="5.90638"
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                           xFract="0.31895991"
                           y3="7.34173"
                           yFract="0.81845413"
                           z3="6.0082"
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                           y3="5.76694"
                           yFract="0.64289696"
                           z3="8.06355"
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                           y3="8.0241"
                           yFract="0.89452456"
                           z3="8.05285"
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                           y3="5.78157"
                           yFract="0.64452791"
                           z3="8.16691"
                           zFract="0.35397165"/>
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                           y3="8.00551"
                           yFract="0.89245215"
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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="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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="1.06435"
                           xFract="0.06907422"
                           y3="0.60886"
                           yFract="0.06787555"
                           z3="5.37637"
                           zFract="0.24940559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38056"
                           xFract="0.07092801"
                           y3="2.86664"
                           yFract="0.31957227"
                           z3="5.49229"
                           zFract="0.24730248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64521"
                           xFract="0.31884894"
                           y3="0.60351"
                           yFract="0.06727914"
                           z3="5.5318"
                           zFract="0.24929588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93566"
                           xFract="0.31827151"
                           y3="2.86023"
                           yFract="0.31885769"
                           z3="5.74808"
                           zFract="0.25200081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21998"
                           xFract="0.14400884"
                           y3="1.27108"
                           yFract="0.14169966"
                           z3="7.57865"
                           zFract="0.34880162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50633"
                           xFract="0.14392914"
                           y3="3.5117"
                           yFract="0.39148339"
                           z3="7.89998"
                           zFract="0.35649834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81163"
                           xFract="0.39696729"
                           y3="1.22718"
                           yFract="0.1368057"
                           z3="7.84855"
                           zFract="0.35412238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10572"
                           xFract="0.39523572"
                           y3="3.51102"
                           yFract="0.39140759"
                           z3="8.06164"
                           zFract="0.35662111"/>
                     <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="3.64774"
                           xFract="0.07015474"
                           y3="5.08638"
                           yFract="0.56702831"
                           z3="5.74787"
                           zFract="0.2519893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93173"
                           xFract="0.07081426"
                           y3="7.30958"
                           yFract="0.81487006"
                           z3="5.80718"
                           zFract="0.24736779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21312"
                           xFract="0.31814599"
                           y3="5.0862"
                           yFract="0.56700824"
                           z3="5.90609"
                           zFract="0.25204718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51744"
                           xFract="0.31893429"
                           y3="7.34247"
                           yFract="0.81853663"
                           z3="6.00676"
                           zFract="0.24926188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80007"
                           xFract="0.14379357"
                           y3="5.76619"
                           yFract="0.64281335"
                           z3="8.06336"
                           zFract="0.35670329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09842"
                           xFract="0.1439226"
                           y3="8.02394"
                           yFract="0.89450672"
                           z3="8.05261"
                           zFract="0.34867933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43224"
                           xFract="0.39727925"
                           y3="5.78333"
                           yFract="0.64472411"
                           z3="8.16644"
                           zFract="0.35393968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68361"
                           xFract="0.39485221"
                           y3="8.00533"
                           yFract="0.89243209"
                           z3="8.22733"
                           zFract="0.3494888"/>
                     <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="6.24125"
                           xFract="0.56981947"
                           y3="0.60305"
                           yFract="0.06722786"
                           z3="5.69081"
                           zFract="0.249303"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50205"
                           xFract="0.56597834"
                           y3="2.86693"
                           yFract="0.3196046"
                           z3="5.80743"
                           zFract="0.2473826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82292"
                           xFract="0.81907164"
                           y3="0.60852"
                           yFract="0.06783765"
                           z3="5.85067"
                           zFract="0.24938176"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11177"
                           xFract="0.81915142"
                           y3="2.85062"
                           yFract="0.31778637"
                           z3="6.00882"
                           zFract="0.24937492"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41978"
                           xFract="0.64677058"
                           y3="1.26882"
                           yFract="0.14144772"
                           z3="7.89539"
                           zFract="0.34873547"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71024"
                           xFract="0.64701264"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="8.05326"
                           zFract="0.34871099"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98097"
                           xFract="0.89419243"
                           y3="1.2716"
                           yFract="0.14175763"
                           z3="8.20675"
                           zFract="0.35602098"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26625"
                           xFract="0.89397765"
                           y3="3.51279"
                           yFract="0.39160491"
                           z3="8.21102"
                           zFract="0.34877058"/>
                     <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="8.82051"
                           xFract="0.56990991"
                           y3="5.09121"
                           yFract="0.56756675"
                           z3="6.00673"
                           zFract="0.24926029"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10514"
                           xFract="0.56927801"
                           y3="7.33878"
                           yFract="0.81812527"
                           z3="6.10566"
                           zFract="0.24646429"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39289"
                           xFract="0.81857615"
                           y3="5.09106"
                           yFract="0.56755003"
                           z3="6.16442"
                           zFract="0.24927293"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68538"
                           xFract="0.81849468"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="6.32343"
                           zFract="0.2492807"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9821"
                           xFract="0.64490921"
                           y3="5.76264"
                           yFract="0.64241759"
                           z3="8.22714"
                           zFract="0.34947857"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26938"
                           xFract="0.64488165"
                           y3="8.00394"
                           yFract="0.89227713"
                           z3="8.38626"
                           zFract="0.34952333"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52027"
                           xFract="0.88925512"
                           y3="5.78074"
                           yFract="0.64443538"
                           z3="8.48009"
                           zFract="0.35405091"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8555"
                           xFract="0.89381264"
                           y3="8.02294"
                           yFract="0.89439524"
                           z3="8.52799"
                           zFract="0.34871183"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.42099"
                           xFract="0.22506767"
                           y3="1.90201"
                           yFract="0.21203558"
                           z3="8.57335"
                           zFract="0.39118207"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.10614"
                           xFract="0.48482746"
                           y3="1.89839"
                           yFract="0.21163202"
                           z3="8.73646"
                           zFract="0.39113065"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45509"
                           xFract="0.48515144"
                           y3="4.24071"
                           yFract="0.47275324"
                           z3="8.89771"
                           zFract="0.39092918"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.10797"
                           xFract="0.22544471"
                           y3="6.57252"
                           yFract="0.7327028"
                           z3="8.89651"
                           zFract="0.39086535"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66701"
                           xFract="0.47695518"
                           y3="6.49793"
                           yFract="0.72438753"
                           z3="9.09011"
                           zFract="0.39273394"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91944"
                           xFract="0.47689794"
                           y3="8.6791"
                           yFract="0.96754379"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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"
                           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="1.0645"
                           xFract="0.06911149"
                           y3="0.60845"
                           yFract="0.06782985"
                           z3="5.37562"
                           zFract="0.24937047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37947"
                           xFract="0.07081209"
                           y3="2.86683"
                           yFract="0.31959346"
                           z3="5.49031"
                           zFract="0.24721196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.3188721"
                           y3="0.60271"
                           yFract="0.06718995"
                           z3="5.53008"
                           zFract="0.24921675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93595"
                           xFract="0.31838284"
                           y3="2.85873"
                           yFract="0.31869047"
                           z3="5.74531"
                           zFract="0.25187188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21677"
                           xFract="0.14365912"
                           y3="1.27179"
                           yFract="0.14177882"
                           z3="7.57436"
                           zFract="0.34860743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5050"
                           xFract="0.14382334"
                           y3="3.51129"
                           yFract="0.39143769"
                           z3="7.90557"
                           zFract="0.35676643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81285"
                           xFract="0.39689308"
                           y3="1.23064"
                           yFract="0.13719142"
                           z3="7.84667"
                           zFract="0.35402444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10537"
                           xFract="0.39524076"
                           y3="3.51032"
                           yFract="0.39132955"
                           z3="8.06648"
                           zFract="0.35685149"/>
                     <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="3.64639"
                           xFract="0.06995816"
                           y3="5.08757"
                           yFract="0.56716097"
                           z3="5.74437"
                           zFract="0.25182619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93173"
                           xFract="0.07067932"
                           y3="7.31201"
                           yFract="0.81514095"
                           z3="5.80481"
                           zFract="0.24725199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21498"
                           xFract="0.31827747"
                           y3="5.08707"
                           yFract="0.56710523"
                           z3="5.90249"
                           zFract="0.25187062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51801"
                           xFract="0.31894107"
                           y3="7.34334"
                           yFract="0.81863362"
                           z3="6.00525"
                           zFract="0.24918758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79893"
                           xFract="0.14363173"
                           y3="5.76712"
                           yFract="0.64291702"
                           z3="8.06758"
                           zFract="0.356904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0969"
                           xFract="0.1436224"
                           y3="8.0267"
                           yFract="0.89481441"
                           z3="8.04928"
                           zFract="0.3485221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42903"
                           xFract="0.39705892"
                           y3="5.78171"
                           yFract="0.64454351"
                           z3="8.16473"
                           zFract="0.35387103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68329"
                           xFract="0.3947813"
                           y3="8.00605"
                           yFract="0.89251235"
                           z3="8.22442"
                           zFract="0.34935131"/>
                     <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="6.24116"
                           xFract="0.56985409"
                           y3="0.60227"
                           yFract="0.0671409"
                           z3="5.68922"
                           zFract="0.24922959"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5040"
                           xFract="0.56620959"
                           y3="2.86616"
                           yFract="0.31951876"
                           z3="5.80512"
                           zFract="0.24726935"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82198"
                           xFract="0.81902076"
                           y3="0.6078"
                           yFract="0.06775738"
                           z3="5.84932"
                           zFract="0.24932202"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1115"
                           xFract="0.81911199"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="6.00786"
                           zFract="0.24933003"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42014"
                           xFract="0.64673207"
                           y3="1.27014"
                           yFract="0.14159487"
                           z3="7.89227"
                           zFract="0.34858512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71044"
                           xFract="0.64705863"
                           y3="3.51032"
                           yFract="0.39132955"
                           z3="8.04941"
                           zFract="0.34852968"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98357"
                           xFract="0.89440767"
                           y3="1.27225"
                           yFract="0.1418301"
                           z3="8.20348"
                           zFract="0.35585821"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26555"
                           xFract="0.89404937"
                           y3="3.51028"
                           yFract="0.39132509"
                           z3="8.20672"
                           zFract="0.34857405"/>
                     <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"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" 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 a75" order="S"/>
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                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.19">
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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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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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"/>
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                           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"/>
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                           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="1.06392"
                           xFract="0.0690321"
                           y3="0.60887"
                           yFract="0.06787667"
                           z3="5.37519"
                           zFract="0.24935117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37928"
                           xFract="0.07076541"
                           y3="2.86734"
                           yFract="0.31965031"
                           z3="5.49137"
                           zFract="0.24726163"/>
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                           id="a11"
                           x3="3.64505"
                           xFract="0.31885679"
                           y3="0.60309"
                           yFract="0.06723231"
                           z3="5.52938"
                           zFract="0.24918294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93584"
                           xFract="0.31832112"
                           y3="2.85965"
                           yFract="0.31879303"
                           z3="5.74451"
                           zFract="0.25183294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21943"
                           xFract="0.14386349"
                           y3="1.27274"
                           yFract="0.14188472"
                           z3="7.57047"
                           zFract="0.34841475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50154"
                           xFract="0.14360272"
                           y3="3.50924"
                           yFract="0.39120915"
                           z3="7.91083"
                           zFract="0.35702784"/>
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                           id="a15"
                           x3="4.81189"
                           xFract="0.39674476"
                           y3="1.23164"
                           yFract="0.1373029"
                           z3="7.84436"
                           zFract="0.35391662"/>
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                           id="a16"
                           x3="6.10666"
                           xFract="0.39539933"
                           y3="3.50971"
                           yFract="0.39126155"
                           z3="8.07163"
                           zFract="0.35709161"/>
                     <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"/>
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                           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"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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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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                           x3="3.6471"
                           xFract="0.07001624"
                           y3="5.08776"
                           yFract="0.56718215"
                           z3="5.74275"
                           zFract="0.25174744"/>
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                           x3="4.93135"
                           xFract="0.07062648"
                           y3="7.3123"
                           yFract="0.81517328"
                           z3="5.80543"
                           zFract="0.24728183"/>
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                           x3="6.21437"
                           xFract="0.31823073"
                           y3="5.08685"
                           yFract="0.5670807"
                           z3="5.9010"
                           zFract="0.25180249"/>
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                           x3="7.51773"
                           xFract="0.31893678"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="6.00504"
                           zFract="0.24917917"/>
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                           x3="4.79925"
                           xFract="0.14353827"
                           y3="5.76936"
                           yFract="0.64316674"
                           z3="8.07219"
                           zFract="0.35711669"/>
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                           xFract="0.14375582"
                           y3="8.02428"
                           yFract="0.89454463"
                           z3="8.04583"
                           zFract="0.34836351"/>
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                           x3="7.42771"
                           xFract="0.39689745"
                           y3="5.78232"
                           yFract="0.64461152"
                           z3="8.16385"
                           zFract="0.35383233"/>
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                           x3="8.68291"
                           xFract="0.39470292"
                           y3="8.0068"
                           yFract="0.89259596"
                           z3="8.2223"
                           zFract="0.3492512"/>
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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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                           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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                     <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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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="1.06371"
                           xFract="0.06900514"
                           y3="0.60899"
                           yFract="0.06789005"
                           z3="5.37455"
                           zFract="0.2493214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38019"
                           xFract="0.07082061"
                           y3="2.86793"
                           yFract="0.31971608"
                           z3="5.49142"
                           zFract="0.24726038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64524"
                           xFract="0.31884684"
                           y3="0.6036"
                           yFract="0.06728917"
                           z3="5.52837"
                           zFract="0.24913392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93554"
                           xFract="0.31820105"
                           y3="2.86129"
                           yFract="0.31897586"
                           z3="5.74576"
                           zFract="0.25189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21887"
                           xFract="0.14384379"
                           y3="1.27212"
                           yFract="0.1418156"
                           z3="7.56772"
                           zFract="0.34828774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50119"
                           xFract="0.1435228"
                           y3="3.51007"
                           yFract="0.39130168"
                           z3="7.91403"
                           zFract="0.35717834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81305"
                           xFract="0.39688354"
                           y3="1.23116"
                           yFract="0.13724939"
                           z3="7.84285"
                           zFract="0.35384288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10641"
                           xFract="0.39536239"
                           y3="3.50994"
                           yFract="0.39128719"
                           z3="8.0744"
                           zFract="0.35722255"/>
                     <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="3.64794"
                           xFract="0.07012131"
                           y3="5.08733"
                           yFract="0.56713421"
                           z3="5.74411"
                           zFract="0.25180986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93103"
                           xFract="0.07066219"
                           y3="7.3111"
                           yFract="0.81503951"
                           z3="5.80568"
                           zFract="0.24729654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21285"
                           xFract="0.31811711"
                           y3="5.08625"
                           yFract="0.56701381"
                           z3="5.90228"
                           zFract="0.25186823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51744"
                           xFract="0.31893651"
                           y3="7.34243"
                           yFract="0.81853217"
                           z3="6.00452"
                           zFract="0.24915633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79824"
                           xFract="0.14345563"
                           y3="5.76909"
                           yFract="0.64313664"
                           z3="8.07496"
                           zFract="0.35725066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09723"
                           xFract="0.14380701"
                           y3="8.02395"
                           yFract="0.89450784"
                           z3="8.04399"
                           zFract="0.34827632"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42844"
                           xFract="0.39694025"
                           y3="5.78282"
                           yFract="0.64466726"
                           z3="8.16375"
                           zFract="0.35382467"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68282"
                           xFract="0.39468811"
                           y3="8.00691"
                           yFract="0.89260822"
                           z3="8.22092"
                           zFract="0.34918621"/>
                     <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="6.23996"
                           xFract="0.56971421"
                           y3="0.6027"
                           yFract="0.06718884"
                           z3="5.68807"
                           zFract="0.24917812"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50268"
                           xFract="0.56607478"
                           y3="2.86629"
                           yFract="0.31953326"
                           z3="5.80628"
                           zFract="0.24732763"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82138"
                           xFract="0.81897387"
                           y3="0.6076"
                           yFract="0.06773509"
                           z3="5.84858"
                           zFract="0.24928919"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1111"
                           xFract="0.81910331"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="6.00701"
                           zFract="0.24929201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41953"
                           xFract="0.6465837"
                           y3="1.27175"
                           yFract="0.14177436"
                           z3="7.88559"
                           zFract="0.34826923"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70815"
                           xFract="0.64666623"
                           y3="3.5134"
                           yFract="0.39167291"
                           z3="8.04389"
                           zFract="0.34827088"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98236"
                           xFract="0.89420741"
                           y3="1.27375"
                           yFract="0.14199732"
                           z3="8.19549"
                           zFract="0.35548247"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26695"
                           xFract="0.89402754"
                           y3="3.51311"
                           yFract="0.39164058"
                           z3="8.20023"
                           zFract="0.34825929"/>
                     <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="8.81979"
                           xFract="0.56978312"
                           y3="5.09224"
                           yFract="0.56768158"
                           z3="6.00428"
                           zFract="0.24914513"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1043"
                           xFract="0.56918348"
                           y3="7.33902"
                           yFract="0.81815202"
                           z3="6.1033"
                           zFract="0.24635504"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39196"
                           xFract="0.81840962"
                           y3="5.09244"
                           yFract="0.56770387"
                           z3="6.16138"
                           zFract="0.24912997"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6839"
                           xFract="0.81837383"
                           y3="7.3420"
                           yFract="0.81848423"
                           z3="6.3205"
                           zFract="0.24914749"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98161"
                           xFract="0.64483353"
                           y3="5.76315"
                           yFract="0.64247445"
                           z3="8.22033"
                           zFract="0.34915804"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26936"
                           xFract="0.64475366"
                           y3="8.00621"
                           yFract="0.89253019"
                           z3="8.38028"
                           zFract="0.34923764"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52399"
                           xFract="0.88954751"
                           y3="5.78195"
                           yFract="0.64457027"
                           z3="8.47528"
                           zFract="0.35381136"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85652"
                           xFract="0.8939079"
                           y3="8.0230"
                           yFract="0.89440193"
                           z3="8.51873"
                           zFract="0.34827218"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41875"
                           xFract="0.22536369"
                           y3="1.89278"
                           yFract="0.21100662"
                           z3="8.57174"
                           zFract="0.39112803"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.1084"
                           xFract="0.48534412"
                           y3="1.89302"
                           yFract="0.21103337"
                           z3="8.73678"
                           zFract="0.39114818"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.45937"
                           xFract="0.48536414"
                           y3="4.24433"
                           yFract="0.47315679"
                           z3="8.90146"
                           zFract="0.39108759"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.11018"
                           xFract="0.22543233"
                           y3="6.57659"
                           yFract="0.73315653"
                           z3="8.90144"
                           zFract="0.39108462"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66977"
                           xFract="0.47706427"
                           y3="6.50077"
                           yFract="0.72470413"
                           z3="9.08259"
                           zFract="0.39236667"/>
                     <atom elementType="H"
                           id="a70"
                           x3="9.91944"
                           xFract="0.47694015"
                           y3="8.67834"
                           yFract="0.96745906"
                           z3="9.23781"
                           zFract="0.39244251"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.62705"
                           xFract="0.72273869"
                           y3="2.00232"
                           yFract="0.22321811"
                           z3="8.90756"
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a64 a76" order="S"/>
                     <bond atomRefs2="a64 a75" order="S"/>
                  </bondArray>
                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.06382"
                           xFract="0.06904187"
                           y3="0.60852"
                           yFract="0.06783765"
                           z3="5.37266"
                           zFract="0.24923276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38122"
                           xFract="0.07086742"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.49076"
                           zFract="0.2472247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64548"
                           xFract="0.31884672"
                           y3="0.60402"
                           yFract="0.06733599"
                           z3="5.52695"
                           zFract="0.24906557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93512"
                           xFract="0.31809603"
                           y3="2.86245"
                           yFract="0.31910517"
                           z3="5.74839"
                           zFract="0.25201328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21915"
                           xFract="0.14387974"
                           y3="1.27196"
                           yFract="0.14179777"
                           z3="7.56554"
                           zFract="0.34818441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50128"
                           xFract="0.14347763"
                           y3="3.51104"
                           yFract="0.39140982"
                           z3="7.91708"
                           zFract="0.35732027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81274"
                           xFract="0.39676473"
                           y3="1.23276"
                           yFract="0.13742776"
                           z3="7.84157"
                           zFract="0.35378075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10481"
                           xFract="0.39513831"
                           y3="3.51119"
                           yFract="0.39142654"
                           z3="8.07674"
                           zFract="0.35733541"/>
                     <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="3.64806"
                           xFract="0.07015457"
                           y3="5.08694"
                           yFract="0.56709074"
                           z3="5.74703"
                           zFract="0.25194784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93089"
                           xFract="0.07073473"
                           y3="7.30955"
                           yFract="0.81486671"
                           z3="5.80515"
                           zFract="0.24727455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21164"
                           xFract="0.31801181"
                           y3="5.08604"
                           yFract="0.5669904"
                           z3="5.90526"
                           zFract="0.25201258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51692"
                           xFract="0.3189129"
                           y3="7.34195"
                           yFract="0.81847866"
                           z3="6.00323"
                           zFract="0.24909781"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79775"
                           xFract="0.14347824"
                           y3="5.76783"
                           yFract="0.64299617"
                           z3="8.07731"
                           zFract="0.35736498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09727"
                           xFract="0.14384586"
                           y3="8.02332"
                           yFract="0.89443761"
                           z3="8.04297"
                           zFract="0.34822917"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42654"
                           xFract="0.39675603"
                           y3="5.78283"
                           yFract="0.64466837"
                           z3="8.16402"
                           zFract="0.35384287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68247"
                           xFract="0.39459819"
                           y3="8.00792"
                           yFract="0.89272082"
                           z3="8.21827"
                           zFract="0.34906058"/>
                     <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="6.23919"
                           xFract="0.56961479"
                           y3="0.60315"
                           yFract="0.067239"
                           z3="5.68647"
                           zFract="0.24910415"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50076"
                           xFract="0.56582976"
                           y3="2.86736"
                           yFract="0.31965254"
                           z3="5.8054"
                           zFract="0.24728989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82092"
                           xFract="0.81894495"
                           y3="0.60732"
                           yFract="0.06770387"
                           z3="5.84659"
                           zFract="0.24919716"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11057"
                           xFract="0.81900599"
                           y3="2.85115"
                           yFract="0.31784545"
                           z3="6.00534"
                           zFract="0.24921342"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41924"
                           xFract="0.64653124"
                           y3="1.27219"
                           yFract="0.14182341"
                           z3="7.88392"
                           zFract="0.3481906"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70833"
                           xFract="0.64659034"
                           y3="3.51508"
                           yFract="0.3918602"
                           z3="8.04274"
                           zFract="0.34821334"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98191"
                           xFract="0.89414391"
                           y3="1.27411"
                           yFract="0.14203745"
                           z3="8.19158"
                           zFract="0.35529882"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26602"
                           xFract="0.8938699"
                           y3="3.51433"
                           yFract="0.39177659"
                           z3="8.19812"
                           zFract="0.34816045"/>
                     <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"
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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="a62 a74" order="S"/>
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                     <bond atomRefs2="a64 a75" order="S"/>
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                  <formula concise="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.24">
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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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                           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"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           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"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06386"
                           xFract="0.06906017"
                           y3="0.60826"
                           yFract="0.06780867"
                           z3="5.37174"
                           zFract="0.2491897"/>
                     <atom elementType="Cu"
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                           x3="2.38073"
                           xFract="0.0708145"
                           y3="2.86898"
                           yFract="0.31983314"
                           z3="5.49027"
                           zFract="0.24720284"/>
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                           id="a11"
                           x3="3.64537"
                           xFract="0.31882997"
                           y3="0.60413"
                           yFract="0.06734825"
                           z3="5.52611"
                           zFract="0.2490261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93484"
                           xFract="0.31809784"
                           y3="2.86193"
                           yFract="0.3190472"
                           z3="5.74928"
                           zFract="0.25205692"/>
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                           id="a13"
                           x3="2.21913"
                           xFract="0.14384116"
                           y3="1.27262"
                           yFract="0.14187134"
                           z3="7.56472"
                           zFract="0.34814471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50037"
                           xFract="0.14339245"
                           y3="3.51099"
                           yFract="0.39140424"
                           z3="7.91731"
                           zFract="0.35733382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8125"
                           xFract="0.39667045"
                           y3="1.23404"
                           yFract="0.13757046"
                           z3="7.84147"
                           zFract="0.35377459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10449"
                           xFract="0.39509572"
                           y3="3.5114"
                           yFract="0.39144995"
                           z3="8.07684"
                           zFract="0.35734069"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           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"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           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="0.0700786"
                           y3="5.08702"
                           yFract="0.56709965"
                           z3="5.74817"
                           zFract="0.25200359"/>
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                           xFract="0.07072786"
                           y3="7.30943"
                           yFract="0.81485334"
                           z3="5.80466"
                           zFract="0.24725205"/>
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                           x3="6.21195"
                           xFract="0.31800901"
                           y3="5.08663"
                           yFract="0.56705618"
                           z3="5.9065"
                           zFract="0.25206917"/>
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                           xFract="0.31888308"
                           y3="7.34193"
                           yFract="0.81847643"
                           z3="6.00243"
                           zFract="0.24906104"/>
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                           xFract="0.14342758"
                           y3="5.76822"
                           yFract="0.64303965"
                           z3="8.07729"
                           zFract="0.35736425"/>
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                           x3="6.0970"
                           xFract="0.14382698"
                           y3="8.02319"
                           yFract="0.89442311"
                           z3="8.04284"
                           zFract="0.34822403"/>
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                           xFract="0.39670035"
                           y3="5.78291"
                           yFract="0.64467729"
                           z3="8.16489"
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                           x3="8.68218"
                           xFract="0.39456738"
                           y3="8.00797"
                           yFract="0.89272639"
                           z3="8.21652"
                           zFract="0.34897883"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           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"
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                           x3="8.94531"
                           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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                           id="a39"
                           x3="11.53158"
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                     <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="H12ClCu64">
                     <atomArray count="12 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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">-131.55632747</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-131.52176967</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-131.54480820</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5526</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9641722E-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="0.06906017"
                        y3="0.60826"
                        yFract="0.06780867"
                        z3="5.37174"
                        zFract="0.2491897"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.38073"
                        xFract="0.0708145"
                        y3="2.86898"
                        yFract="0.31983314"
                        z3="5.49027"
                        zFract="0.24720284"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64537"
                        xFract="0.31882997"
                        y3="0.60413"
                        yFract="0.06734825"
                        z3="5.52611"
                        zFract="0.2490261"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93484"
                        xFract="0.31809784"
                        y3="2.86193"
                        yFract="0.3190472"
                        z3="5.74928"
                        zFract="0.25205692"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21913"
                        xFract="0.14384116"
                        y3="1.27262"
                        yFract="0.14187134"
                        z3="7.56472"
                        zFract="0.34814471"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50037"
                        xFract="0.14339245"
                        y3="3.51099"
                        yFract="0.39140424"
                        z3="7.91731"
                        zFract="0.35733382"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8125"
                        xFract="0.39667045"
                        y3="1.23404"
                        yFract="0.13757046"
                        z3="7.84147"
                        zFract="0.35377459"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10449"
                        xFract="0.39509572"
                        y3="3.5114"
                        yFract="0.39144995"
                        z3="8.07684"
                        zFract="0.35734069"/>
                  <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="3.64732"
                        xFract="0.0700786"
                        y3="5.08702"
                        yFract="0.56709965"
                        z3="5.74817"
                        zFract="0.25200359"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93075"
                        xFract="0.07072786"
                        y3="7.30943"
                        yFract="0.81485334"
                        z3="5.80466"
                        zFract="0.24725205"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21195"
                        xFract="0.31800901"
                        y3="5.08663"
                        yFract="0.56705618"
                        z3="5.9065"
                        zFract="0.25206917"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5166"
                        xFract="0.31888308"
                        y3="7.34193"
                        yFract="0.81847643"
                        z3="6.00243"
                        zFract="0.24906104"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79745"
                        xFract="0.14342758"
                        y3="5.76822"
                        yFract="0.64303965"
                        z3="8.07729"
                        zFract="0.35736425"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0970"
                        xFract="0.14382698"
                        y3="8.02319"
                        yFract="0.89442311"
                        z3="8.04284"
                        zFract="0.34822403"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.42601"
                        xFract="0.39670035"
                        y3="5.78291"
                        yFract="0.64467729"
                        z3="8.16489"
                        zFract="0.35388528"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68218"
                        xFract="0.39456738"
                        y3="8.00797"
                        yFract="0.89272639"
                        z3="8.21652"
                        zFract="0.34897883"/>
                  <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="6.23907"
                        xFract="0.56957321"
                        y3="0.60369"
                        yFract="0.0672992"
                        z3="5.68534"
                        zFract="0.24905031"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50063"
                        xFract="0.56579943"
                        y3="2.86768"
                        yFract="0.31968821"
                        z3="5.80482"
                        zFract="0.24726239"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82019"
                        xFract="0.81887327"
                        y3="0.60734"
                        yFract="0.0677061"
                        z3="5.84562"
                        zFract="0.2491535"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11007"
                        xFract="0.81892656"
                        y3="2.85171"
                        yFract="0.31790788"
                        z3="6.00415"
                        zFract="0.24915782"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41889"
                        xFract="0.64645798"
                        y3="1.2729"
                        yFract="0.14190256"
                        z3="7.8836"
                        zFract="0.34817533"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70753"
                        xFract="0.64647192"
                        y3="3.51582"
                        yFract="0.39194269"
                        z3="8.04278"
                        zFract="0.34821629"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98177"
                        xFract="0.8941004"
                        y3="1.27465"
                        yFract="0.14209765"
                        z3="8.18815"
                        zFract="0.3551366"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26623"
                        xFract="0.8938541"
                        y3="3.51498"
                        yFract="0.39184905"
                        z3="8.19757"
                        zFract="0.34813282"/>
                  <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="8.81824"
                        xFract="0.56960108"
                        y3="5.09282"
                        yFract="0.56774624"
                        z3="6.00219"
                        zFract="0.24905009"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10381"
                        xFract="0.56911613"
                        y3="7.33938"
                        yFract="0.81819216"
                        z3="6.10114"
                        zFract="0.24625401"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
