<?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>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        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"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        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="1.05845657"
                        xFract="0.06836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.40791682"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361058"
                        xFract="0.06888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469519"
                        xFract="0.31835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974626"
                        xFract="0.31887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.64167364"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751374"
                        xFract="0.14407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51586063"
                        xFract="0.14469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="7.6939048"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511753"
                        xFract="0.39420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="7.81766022"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193008"
                        xFract="0.39471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <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="3.63503457"
                        xFract="0.06836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93018858"
                        xFract="0.06888624"
                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22127319"
                        xFract="0.31835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51632426"
                        xFract="0.31887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79409174"
                        xFract="0.14407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09243863"
                        xFract="0.14469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38169553"
                        xFract="0.39420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67850808"
                        xFract="0.39471824"
                        y3="7.9988615"
                        yFract="0.89171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
                        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"/>
                  <atom elementType="Cu"
                        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"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.23098457"
                        xFract="0.56836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52613858"
                        xFract="0.56888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81722319"
                        xFract="0.81835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11227426"
                        xFract="0.81887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004174"
                        xFract="0.64407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
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                        y3="3.5145534"
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                        id="a47"
                        x3="9.97764553"
                        xFract="0.89420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
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                        id="a48"
                        x3="11.27445808"
                        xFract="0.89471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80756257"
                        xFract="0.56836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="6.04102482"
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                        id="a58"
                        x3="10.10271658"
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                        y3="7.34161641"
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                        z3="6.11636148"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380119"
                        xFract="0.81835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="6.20131028"
                        zFract="0.25100037"/>
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                        id="a60"
                        x3="12.68885226"
                        xFract="0.81887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="6.27478164"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96661974"
                        xFract="0.64407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="8.29239454"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26496663"
                        xFract="0.64469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.3270128"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55422353"
                        xFract="0.89420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.45076822"
                        zFract="0.35262052"/>
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                        yFract="0.48089477"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
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                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a72" order="S"/>
               </bondArray>
               <formula concise="H8ClCu64">
                  <atomArray count="8 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">719.0000</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 8 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>
                     <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="1.05846"
                           xFract="0.06836826"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.40792"
                           zFract="0.25090604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35361"
                           xFract="0.06888598"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.48325"
                           zFract="0.24697095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.31835595"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.5682"
                           zFract="0.25100025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.31887455"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.64167"
                           zFract="0.24697807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21751"
                           xFract="0.14407828"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.65929"
                           zFract="0.35262016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51586"
                           xFract="0.14469209"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="7.6939"
                           zFract="0.34674949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80512"
                           xFract="0.39420339"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="7.81766"
                           zFract="0.35262051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10193"
                           xFract="0.39471832"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="7.85504"
                           zFract="0.34688639"/>
                     <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="3.63503"
                           xFract="0.06836749"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93019"
                           xFract="0.06888618"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22127"
                           xFract="0.31835517"
                           y3="5.09662"
                           yFract="0.56816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51632"
                           xFract="0.31887378"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79409"
                           xFract="0.14407847"
                           y3="5.75065"
                           yFract="0.64108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09244"
                           xFract="0.14469228"
                           y3="7.99967"
                           yFract="0.89180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3817"
                           xFract="0.39420358"
                           y3="5.75074"
                           yFract="0.64109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67851"
                           xFract="0.39471851"
                           y3="7.99886"
                           yFract="0.89171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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="6.23098"
                           xFract="0.56836749"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52614"
                           xFract="0.56888618"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81722"
                           xFract="0.81835517"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11227"
                           xFract="0.81887378"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39004"
                           xFract="0.64407847"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68839"
                           xFract="0.64469228"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97765"
                           xFract="0.89420358"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27446"
                           xFract="0.89471851"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" 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 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" 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"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05847"
                           xFract="0.06835201"
                           y3="0.61163"
                           yFract="0.06818435"
                           z3="5.40699"
                           zFract="0.25086165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35429"
                           xFract="0.06887675"
                           y3="2.85785"
                           yFract="0.31859237"
                           z3="5.48489"
                           zFract="0.24704406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64439"
                           xFract="0.31839151"
                           y3="0.61032"
                           yFract="0.06803831"
                           z3="5.56652"
                           zFract="0.25092391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93976"
                           xFract="0.31884109"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.64288"
                           zFract="0.24703406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21884"
                           xFract="0.14418074"
                           y3="1.2660"
                           yFract="0.14113335"
                           z3="7.66074"
                           zFract="0.3526839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51606"
                           xFract="0.14468588"
                           y3="3.51501"
                           yFract="0.39185239"
                           z3="7.70725"
                           zFract="0.34737759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80539"
                           xFract="0.39439164"
                           y3="1.2627"
                           yFract="0.14076546"
                           z3="7.81701"
                           zFract="0.35259396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09841"
                           xFract="0.39429032"
                           y3="3.51532"
                           yFract="0.39188695"
                           z3="7.87297"
                           zFract="0.3477393"/>
                     <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="3.63482"
                           xFract="0.06834552"
                           y3="5.09647"
                           yFract="0.56815314"
                           z3="5.72352"
                           zFract="0.25086164"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92981"
                           xFract="0.06897161"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="5.80164"
                           zFract="0.24706228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22177"
                           xFract="0.3184085"
                           y3="5.09653"
                           yFract="0.56815983"
                           z3="5.88357"
                           zFract="0.25094316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51666"
                           xFract="0.31888388"
                           y3="7.34202"
                           yFract="0.81848646"
                           z3="5.95744"
                           zFract="0.24693946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79315"
                           xFract="0.14433079"
                           y3="5.74447"
                           yFract="0.64039201"
                           z3="7.99698"
                           zFract="0.35362974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09233"
                           xFract="0.14486212"
                           y3="7.99642"
                           yFract="0.8914388"
                           z3="8.01406"
                           zFract="0.34692525"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38411"
                           xFract="0.39429383"
                           y3="5.75331"
                           yFract="0.64137749"
                           z3="8.13418"
                           zFract="0.35260766"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67804"
                           xFract="0.39468751"
                           y3="7.9986"
                           yFract="0.89168183"
                           z3="8.17365"
                           zFract="0.34698512"/>
                     <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="6.23145"
                           xFract="0.56846512"
                           y3="0.61038"
                           yFract="0.068045"
                           z3="5.7230"
                           zFract="0.25083678"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52437"
                           xFract="0.56863178"
                           y3="2.8580"
                           yFract="0.31860909"
                           z3="5.80191"
                           zFract="0.24707285"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81756"
                           xFract="0.8183997"
                           y3="0.61129"
                           yFract="0.06814645"
                           z3="5.88359"
                           zFract="0.25094476"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11233"
                           xFract="0.81887514"
                           y3="2.85657"
                           yFract="0.31844967"
                           z3="5.95755"
                           zFract="0.24694601"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38862"
                           xFract="0.64393066"
                           y3="1.26572"
                           yFract="0.14110213"
                           z3="7.97707"
                           zFract="0.35268174"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68853"
                           xFract="0.64473858"
                           y3="3.51396"
                           yFract="0.39173534"
                           z3="8.01165"
                           zFract="0.34680646"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97767"
                           xFract="0.89420829"
                           y3="1.26557"
                           yFract="0.14108541"
                           z3="8.13412"
                           zFract="0.3526161"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27409"
                           xFract="0.89471106"
                           y3="3.51323"
                           yFract="0.39165396"
                           z3="8.17275"
                           zFract="0.34694281"/>
                     <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"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05855"
                           xFract="0.06827978"
                           y3="0.61307"
                           yFract="0.06834488"
                           z3="5.40283"
                           zFract="0.25066287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35736"
                           xFract="0.06883699"
                           y3="2.86391"
                           yFract="0.31926793"
                           z3="5.49223"
                           zFract="0.24737116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64303"
                           xFract="0.31855547"
                           y3="0.6050"
                           yFract="0.06744524"
                           z3="5.55895"
                           zFract="0.25057979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93982"
                           xFract="0.31869196"
                           y3="2.8599"
                           yFract="0.3188209"
                           z3="5.64833"
                           zFract="0.24728619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22482"
                           xFract="0.14464274"
                           y3="1.26809"
                           yFract="0.14136634"
                           z3="7.66727"
                           zFract="0.35297104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51694"
                           xFract="0.14465821"
                           y3="3.51704"
                           yFract="0.3920787"
                           z3="7.76729"
                           zFract="0.35020252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80662"
                           xFract="0.39524077"
                           y3="1.24955"
                           yFract="0.13929951"
                           z3="7.81408"
                           zFract="0.35247423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08256"
                           xFract="0.3923628"
                           y3="3.52244"
                           yFract="0.39268069"
                           z3="7.95364"
                           zFract="0.35157671"/>
                     <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="3.63387"
                           xFract="0.06824647"
                           y3="5.0966"
                           yFract="0.56816763"
                           z3="5.71923"
                           zFract="0.25066189"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92811"
                           xFract="0.06935538"
                           y3="7.32955"
                           yFract="0.81709631"
                           z3="5.80987"
                           zFract="0.24747171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2240"
                           xFract="0.31864683"
                           y3="5.09612"
                           yFract="0.56811412"
                           z3="5.87825"
                           zFract="0.25068657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51818"
                           xFract="0.3189303"
                           y3="7.34383"
                           yFract="0.81868824"
                           z3="5.95391"
                           zFract="0.24676561"/>
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                           id="a29"
                           x3="4.78892"
                           xFract="0.14546788"
                           y3="5.71663"
                           yFract="0.63728841"
                           z3="8.09209"
                           zFract="0.35817284"/>
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                           id="a30"
                           x3="6.09182"
                           xFract="0.14562469"
                           y3="7.9818"
                           yFract="0.88980897"
                           z3="8.03028"
                           zFract="0.34771591"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3950"
                           xFract="0.39470623"
                           y3="5.76484"
                           yFract="0.64266285"
                           z3="8.13401"
                           zFract="0.35254896"/>
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                           id="a32"
                           x3="8.67591"
                           xFract="0.39454603"
                           y3="7.99744"
                           yFract="0.89155251"
                           z3="8.18291"
                           zFract="0.34742981"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           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"
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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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                           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"/>
                     <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="6.23353"
                           xFract="0.56889886"
                           y3="0.60619"
                           yFract="0.0675779"
                           z3="5.71641"
                           zFract="0.25052706"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51642"
                           xFract="0.56748791"
                           y3="2.86476"
                           yFract="0.31936269"
                           z3="5.81136"
                           zFract="0.24753006"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8191"
                           xFract="0.81860132"
                           y3="0.61034"
                           yFract="0.06804054"
                           z3="5.87836"
                           zFract="0.25069531"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11256"
                           xFract="0.81887738"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.95453"
                           zFract="0.24680235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38223"
                           xFract="0.64326521"
                           y3="1.26658"
                           yFract="0.14119801"
                           z3="7.98262"
                           zFract="0.35296042"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68916"
                           xFract="0.6449483"
                           y3="3.51128"
                           yFract="0.39143657"
                           z3="8.01699"
                           zFract="0.34706089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9778"
                           xFract="0.89423474"
                           y3="1.26532"
                           yFract="0.14105754"
                           z3="8.13372"
                           zFract="0.35259728"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27245"
                           xFract="0.89467914"
                           y3="3.51095"
                           yFract="0.39139978"
                           z3="8.17792"
                           zFract="0.34719512"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.8">
                  <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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                           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="1.05858"
                           xFract="0.06826102"
                           y3="0.61346"
                           yFract="0.06838836"
                           z3="5.40172"
                           zFract="0.25060979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35817"
                           xFract="0.06882533"
                           y3="2.86553"
                           yFract="0.31944853"
                           z3="5.49418"
                           zFract="0.24745806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64266"
                           xFract="0.31859856"
                           y3="0.60358"
                           yFract="0.06728694"
                           z3="5.55693"
                           zFract="0.25048799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93984"
                           xFract="0.3186528"
                           y3="2.86064"
                           yFract="0.3189034"
                           z3="5.64978"
                           zFract="0.24735326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22641"
                           xFract="0.14476533"
                           y3="1.26865"
                           yFract="0.14142877"
                           z3="7.66901"
                           zFract="0.35304756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51717"
                           xFract="0.14465046"
                           y3="3.51758"
                           yFract="0.39213889"
                           z3="7.78329"
                           zFract="0.35095535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80695"
                           xFract="0.39546703"
                           y3="1.24605"
                           yFract="0.13890933"
                           z3="7.8133"
                           zFract="0.35244234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07833"
                           xFract="0.3918484"
                           y3="3.52434"
                           yFract="0.3928925"
                           z3="7.97514"
                           zFract="0.35259945"/>
                     <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="3.63362"
                           xFract="0.06822008"
                           y3="5.09664"
                           yFract="0.56817209"
                           z3="5.71809"
                           zFract="0.2506088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92765"
                           xFract="0.06945751"
                           y3="7.32691"
                           yFract="0.816802"
                           z3="5.81207"
                           zFract="0.24758118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2246"
                           xFract="0.31871094"
                           y3="5.09601"
                           yFract="0.56810186"
                           z3="5.87683"
                           zFract="0.25061807"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51859"
                           xFract="0.31894272"
                           y3="7.34432"
                           yFract="0.81874287"
                           z3="5.95297"
                           zFract="0.24671929"/>
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                           id="a29"
                           x3="4.78779"
                           xFract="0.14577069"
                           y3="5.70921"
                           yFract="0.63646123"
                           z3="8.11744"
                           zFract="0.35938374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09169"
                           xFract="0.1458287"
                           y3="7.9779"
                           yFract="0.8893742"
                           z3="8.0346"
                           zFract="0.34792648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3979"
                           xFract="0.39481552"
                           y3="5.76792"
                           yFract="0.64300621"
                           z3="8.13396"
                           zFract="0.35253309"/>
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                           id="a32"
                           x3="8.67534"
                           xFract="0.3945076"
                           y3="7.99714"
                           yFract="0.89151907"
                           z3="8.18538"
                           zFract="0.34754841"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.23409"
                           xFract="0.56901463"
                           y3="0.60508"
                           yFract="0.06745416"
                           z3="5.71465"
                           zFract="0.25044432"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5143"
                           xFract="0.56718303"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.81388"
                           zFract="0.24765199"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81951"
                           xFract="0.81865539"
                           y3="0.61008"
                           yFract="0.06801156"
                           z3="5.87697"
                           zFract="0.25062903"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11262"
                           xFract="0.81887818"
                           y3="2.85702"
                           yFract="0.31849984"
                           z3="5.95372"
                           zFract="0.24676383"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38053"
                           xFract="0.64308811"
                           y3="1.26681"
                           yFract="0.14122365"
                           z3="7.9841"
                           zFract="0.35303472"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68933"
                           xFract="0.64500416"
                           y3="3.51057"
                           yFract="0.39135742"
                           z3="8.01841"
                           zFract="0.34712854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97783"
                           xFract="0.89424153"
                           y3="1.26525"
                           yFract="0.14104974"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.10">
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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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           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="1.05825"
                           xFract="0.06847013"
                           y3="0.60912"
                           yFract="0.06790454"
                           z3="5.40989"
                           zFract="0.25100321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36602"
                           xFract="0.069412"
                           y3="2.86863"
                           yFract="0.31979412"
                           z3="5.50776"
                           zFract="0.24807052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64153"
                           xFract="0.31845712"
                           y3="0.60416"
                           yFract="0.0673516"
                           z3="5.55718"
                           zFract="0.25050207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.31832543"
                           y3="2.86516"
                           yFract="0.31940728"
                           z3="5.6722"
                           zFract="0.24840509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20968"
                           xFract="0.14385338"
                           y3="1.25595"
                           yFract="0.14001298"
                           z3="7.65545"
                           zFract="0.3524777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50244"
                           xFract="0.14277346"
                           y3="3.52574"
                           yFract="0.39304857"
                           z3="7.7991"
                           zFract="0.35172966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80443"
                           xFract="0.3961919"
                           y3="1.22861"
                           yFract="0.13696512"
                           z3="7.79296"
                           zFract="0.35151972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08909"
                           xFract="0.39234764"
                           y3="3.53408"
                           yFract="0.39397831"
                           z3="8.00827"
                           zFract="0.3541142"/>
                     <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"/>
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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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63658"
                           xFract="0.0687511"
                           y3="5.09223"
                           yFract="0.56768046"
                           z3="5.7405"
                           zFract="0.25166424"/>
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                           id="a26"
                           x3="4.92649"
                           xFract="0.06979241"
                           y3="7.31886"
                           yFract="0.81590459"
                           z3="5.82614"
                           zFract="0.24826137"/>
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                           id="a27"
                           x3="6.21873"
                           xFract="0.31848337"
                           y3="5.08989"
                           yFract="0.5674196"
                           z3="5.90112"
                           zFract="0.25179049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51646"
                           xFract="0.31870017"
                           y3="7.34498"
                           yFract="0.81881644"
                           z3="5.95485"
                           zFract="0.24681298"/>
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                           id="a29"
                           x3="4.78269"
                           xFract="0.14526382"
                           y3="5.70946"
                           yFract="0.6364891"
                           z3="8.14771"
                           zFract="0.36082525"/>
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                           id="a30"
                           x3="6.08887"
                           xFract="0.1429678"
                           y3="8.02451"
                           yFract="0.89457027"
                           z3="8.00895"
                           zFract="0.34664739"/>
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                           x3="7.41166"
                           xFract="0.39664152"
                           y3="5.75899"
                           yFract="0.64201069"
                           z3="8.11383"
                           zFract="0.35155918"/>
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                           id="a32"
                           x3="8.67625"
                           xFract="0.39428681"
                           y3="8.0027"
                           yFract="0.89213889"
                           z3="8.18657"
                           zFract="0.34759261"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23476"
                           xFract="0.56907273"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.71453"
                           zFract="0.25043652"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50246"
                           xFract="0.56581973"
                           y3="2.8705"
                           yFract="0.32000259"
                           z3="5.83073"
                           zFract="0.24847404"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8185"
                           xFract="0.81870936"
                           y3="0.60735"
                           yFract="0.06770722"
                           z3="5.88385"
                           zFract="0.25096089"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11089"
                           xFract="0.8187365"
                           y3="2.85656"
                           yFract="0.31844856"
                           z3="5.95556"
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                           zFract="0.05000401"/>
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                           zFract="0.05000399"/>
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06902785"
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                           yFract="0.81865814"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.12">
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.0568"
                           xFract="0.06792514"
                           y3="0.61641"
                           yFract="0.06871722"
                           z3="5.39545"
                           zFract="0.25031438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37892"
                           xFract="0.07051181"
                           y3="2.87128"
                           yFract="0.32008954"
                           z3="5.52581"
                           zFract="0.24887992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63994"
                           xFract="0.31807352"
                           y3="0.6083"
                           yFract="0.06781312"
                           z3="5.55329"
                           zFract="0.25031633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93732"
                           xFract="0.31785778"
                           y3="2.87057"
                           yFract="0.32001039"
                           z3="5.70804"
                           zFract="0.25009088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20501"
                           xFract="0.14310042"
                           y3="1.26138"
                           yFract="0.14061831"
                           z3="7.64424"
                           zFract="0.35195356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46845"
                           xFract="0.14068286"
                           y3="3.50422"
                           yFract="0.39064953"
                           z3="7.80646"
                           zFract="0.3522107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80458"
                           xFract="0.39643407"
                           y3="1.22451"
                           yFract="0.13650805"
                           z3="7.76575"
                           zFract="0.35024319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12749"
                           xFract="0.39772327"
                           y3="3.50412"
                           yFract="0.39063838"
                           z3="8.02616"
                           zFract="0.35489694"/>
                     <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"
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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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                           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"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64302"
                           xFract="0.06963018"
                           y3="5.08761"
                           yFract="0.56716543"
                           z3="5.77819"
                           zFract="0.25343044"/>
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                           id="a26"
                           x3="4.92523"
                           xFract="0.0707207"
                           y3="7.29995"
                           yFract="0.81379651"
                           z3="5.83832"
                           zFract="0.24887087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2065"
                           xFract="0.31774874"
                           y3="5.08183"
                           yFract="0.56652107"
                           z3="5.94553"
                           zFract="0.25393316"/>
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                           x3="7.51329"
                           xFract="0.31864475"
                           y3="7.34046"
                           yFract="0.81831255"
                           z3="5.95555"
                           zFract="0.24686268"/>
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                           x3="4.77987"
                           xFract="0.13902052"
                           y3="5.81698"
                           yFract="0.6484754"
                           z3="8.12818"
                           zFract="0.35973299"/>
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                           x3="6.08653"
                           xFract="0.14155712"
                           y3="8.04584"
                           yFract="0.89694813"
                           z3="7.9811"
                           zFract="0.3453054"/>
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                           xFract="0.39623015"
                           y3="5.77867"
                           yFract="0.64420461"
                           z3="8.08944"
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                           x3="8.67435"
                           xFract="0.39453018"
                           y3="7.99501"
                           yFract="0.89128162"
                           z3="8.18871"
                           zFract="0.34771183"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
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                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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="1.05702"
                           xFract="0.06800805"
                           y3="0.6153"
                           yFract="0.06859348"
                           z3="5.39766"
                           zFract="0.2504198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37695"
                           xFract="0.07034415"
                           y3="2.87087"
                           yFract="0.32004383"
                           z3="5.52305"
                           zFract="0.24875616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64018"
                           xFract="0.31813226"
                           y3="0.60766"
                           yFract="0.06774178"
                           z3="5.55389"
                           zFract="0.250345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93758"
                           xFract="0.317929"
                           y3="2.86974"
                           yFract="0.31991786"
                           z3="5.70256"
                           zFract="0.24983314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20572"
                           xFract="0.14321515"
                           y3="1.26055"
                           yFract="0.14052578"
                           z3="7.64596"
                           zFract="0.35203399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47364"
                           xFract="0.14100185"
                           y3="3.50751"
                           yFract="0.39101629"
                           z3="7.80533"
                           zFract="0.35213695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80456"
                           xFract="0.39639771"
                           y3="1.22513"
                           yFract="0.13657717"
                           z3="7.76991"
                           zFract="0.35043836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12162"
                           xFract="0.39690152"
                           y3="3.5087"
                           yFract="0.39114895"
                           z3="8.02342"
                           zFract="0.35477704"/>
                     <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="3.64204"
                           xFract="0.06949602"
                           y3="5.08832"
                           yFract="0.56724458"
                           z3="5.77242"
                           zFract="0.25316003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92542"
                           xFract="0.07057858"
                           y3="7.30284"
                           yFract="0.81411869"
                           z3="5.83646"
                           zFract="0.24877779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20837"
                           xFract="0.3178612"
                           y3="5.08306"
                           yFract="0.56665819"
                           z3="5.93874"
                           zFract="0.25360556"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51378"
                           xFract="0.3186538"
                           y3="7.34115"
                           yFract="0.81838947"
                           z3="5.95545"
                           zFract="0.2468554"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7803"
                           xFract="0.13997502"
                           y3="5.80054"
                           yFract="0.64664268"
                           z3="8.13117"
                           zFract="0.35990018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08689"
                           xFract="0.14177295"
                           y3="8.04258"
                           yFract="0.89658471"
                           z3="7.98536"
                           zFract="0.34551066"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41764"
                           xFract="0.39629387"
                           y3="5.77566"
                           yFract="0.64386906"
                           z3="8.09317"
                           zFract="0.35053997"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67464"
                           xFract="0.39449324"
                           y3="7.99618"
                           yFract="0.89141205"
                           z3="8.18838"
                           zFract="0.34769348"/>
                     <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="6.23498"
                           xFract="0.56894351"
                           y3="0.60791"
                           yFract="0.06776965"
                           z3="5.71161"
                           zFract="0.25029369"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48648"
                           xFract="0.56411288"
                           y3="2.87342"
                           yFract="0.32032811"
                           z3="5.85138"
                           zFract="0.24948891"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8202"
                           xFract="0.81859659"
                           y3="0.61234"
                           yFract="0.0682635"
                           z3="5.87411"
                           zFract="0.25048841"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10882"
                           xFract="0.81863802"
                           y3="2.85473"
                           yFract="0.31824455"
                           z3="5.95867"
                           zFract="0.24701201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41333"
                           xFract="0.64701449"
                           y3="1.2532"
                           yFract="0.13970641"
                           z3="7.95528"
                           zFract="0.35160396"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68744"
                           xFract="0.6446582"
                           y3="3.51351"
                           yFract="0.39168517"
                           z3="8.01953"
                           zFract="0.34718189"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9770"
                           xFract="0.89373982"
                           y3="1.27284"
                           yFract="0.14189587"
                           z3="8.12847"
                           zFract="0.35233949"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27116"
                           xFract="0.89445394"
                           y3="3.51276"
                           yFract="0.39160156"
                           z3="8.18093"
                           zFract="0.34733773"/>
                     <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="8.81158"
                           xFract="0.56891176"
                           y3="5.09364"
                           yFract="0.56783765"
                           z3="6.03548"
                           zFract="0.25063755"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09959"
                           xFract="0.56853106"
                           y3="7.34257"
                           yFract="0.81854778"
                           z3="6.12626"
                           zFract="0.24744526"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38907"
                           xFract="0.81800865"
                           y3="5.09463"
                           yFract="0.56794801"
                           z3="6.19422"
                           zFract="0.25068304"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68555"
                           xFract="0.81845447"
                           y3="7.34342"
                           yFract="0.81864253"
                           z3="6.27285"
                           zFract="0.24689368"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9695"
                           xFract="0.64426321"
                           y3="5.75234"
                           yFract="0.64126935"
                           z3="8.29604"
                           zFract="0.35278073"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26237"
                           xFract="0.64463051"
                           y3="7.99626"
                           yFract="0.89142097"
                           z3="8.34344"
                           zFract="0.34753744"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52773"
                           xFract="0.89078865"
                           y3="5.76611"
                           yFract="0.64280443"
                           z3="8.41228"
                           zFract="0.3508566"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85639"
                           xFract="0.89364989"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.46967"
                           zFract="0.34595202"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45313"
                           xFract="0.22741258"
                           y3="1.91573"
                           yFract="0.21356508"
                           z3="8.58258"
                           zFract="0.3915016"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05891"
                           xFract="0.48121768"
                           y3="1.88118"
                           yFract="0.20971345"
                           z3="8.73232"
                           zFract="0.39110048"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.11765"
                           xFract="0.22337897"
                           y3="6.62657"
                           yFract="0.73872828"
                           z3="8.88086"
                           zFract="0.39000926"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.6346"
                           xFract="0.47461027"
                           y3="6.48374"
                           yFract="0.72280563"
                           z3="9.10189"
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                           x3="8.63291"
                           xFract="0.72308247"
                           y3="2.00633"
                           yFract="0.22366514"
                           z3="8.92148"
                           zFract="0.39238297"/>
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                           x3="11.21442"
                           xFract="0.97288392"
                           y3="2.00163"
                           yFract="0.22314119"
                           z3="9.08054"
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                           id="a71"
                           x3="11.19679"
                           xFract="0.72199163"
                           y3="6.48899"
                           yFract="0.7233909"
                           z3="9.25347"
                           zFract="0.39315152"/>
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                           id="a72"
                           x3="13.71932"
                           xFract="0.95997894"
                           y3="6.59437"
                           yFract="0.73513864"
                           z3="9.36548"
                           zFract="0.39097796"/>
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                           id="a73"
                           x3="4.81902"
                           xFract="0.23238051"
                           y3="4.20391"
                           yFract="0.46865078"
                           z3="9.93562"
                           zFract="0.44753408"/>
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                  <formula concise="H8ClCu64">
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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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                           y3="1.51089"
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                           z3="1.27381"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61975"
                           yFract="0.06908957"
                           z3="5.38871"
                           zFract="0.24999303"/>
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                           xFract="0.070118"
                           y3="2.87214"
                           yFract="0.32018541"
                           z3="5.51809"
                           zFract="0.24852482"/>
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                           xFract="0.31820165"
                           y3="0.60507"
                           yFract="0.06745304"
                           z3="5.55096"
                           zFract="0.2502134"/>
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                           xFract="0.31797814"
                           y3="2.86842"
                           yFract="0.31977071"
                           z3="5.69686"
                           zFract="0.24956731"/>
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                           y3="1.26145"
                           yFract="0.14062611"
                           z3="7.64654"
                           zFract="0.35204648"/>
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                           y3="3.50854"
                           yFract="0.39113112"
                           z3="7.81335"
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                           xFract="0.39654878"
                           y3="1.22422"
                           yFract="0.13647572"
                           z3="7.76832"
                           zFract="0.35036191"/>
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                           xFract="0.39683147"
                           y3="3.50601"
                           yFract="0.39084907"
                           z3="8.02085"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
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                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           z3="5.82393"
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                           y3="5.0836"
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                           z3="5.93596"
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                           y3="7.34145"
                           yFract="0.81842292"
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                           y3="5.8107"
                           yFract="0.64777531"
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                           yFract="0.8962982"
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                           y3="5.78213"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 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="1.05551"
                           xFract="0.06745782"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.38303"
                           zFract="0.2497222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37432"
                           xFract="0.06997498"
                           y3="2.87294"
                           yFract="0.3202746"
                           z3="5.51494"
                           zFract="0.24837791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63892"
                           xFract="0.31824592"
                           y3="0.60342"
                           yFract="0.0672691"
                           z3="5.5491"
                           zFract="0.25012987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93718"
                           xFract="0.31801029"
                           y3="2.86758"
                           yFract="0.31967707"
                           z3="5.69324"
                           zFract="0.24939847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2133"
                           xFract="0.14386623"
                           y3="1.26202"
                           yFract="0.14068966"
                           z3="7.6469"
                           zFract="0.35205399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4891"
                           xFract="0.14240244"
                           y3="3.5092"
                           yFract="0.39120469"
                           z3="7.81844"
                           zFract="0.35270765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80626"
                           xFract="0.39664478"
                           y3="1.22364"
                           yFract="0.13641107"
                           z3="7.76731"
                           zFract="0.35031335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11791"
                           xFract="0.39678723"
                           y3="3.5043"
                           yFract="0.39065844"
                           z3="8.01921"
                           zFract="0.3545966"/>
                     <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="3.63807"
                           xFract="0.0690906"
                           y3="5.08871"
                           yFract="0.56728805"
                           z3="5.76549"
                           zFract="0.25284409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92684"
                           xFract="0.07059868"
                           y3="7.30495"
                           yFract="0.81435391"
                           z3="5.81596"
                           zFract="0.2478036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21063"
                           xFract="0.31803024"
                           y3="5.08395"
                           yFract="0.56675741"
                           z3="5.93419"
                           zFract="0.25338302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51598"
                           xFract="0.31883925"
                           y3="7.34164"
                           yFract="0.8184441"
                           z3="5.9475"
                           zFract="0.24647339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78622"
                           xFract="0.13962379"
                           y3="5.81717"
                           yFract="0.64849658"
                           z3="8.12316"
                           zFract="0.35947766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09515"
                           xFract="0.14280463"
                           y3="8.03838"
                           yFract="0.89611649"
                           z3="7.98862"
                           zFract="0.34564755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41473"
                           xFract="0.39542506"
                           y3="5.78624"
                           yFract="0.64504852"
                           z3="8.10038"
                           zFract="0.35087065"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67398"
                           xFract="0.39441056"
                           y3="7.99652"
                           yFract="0.89144995"
                           z3="8.18858"
                           zFract="0.34770425"/>
                     <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="6.23523"
                           xFract="0.56916592"
                           y3="0.60434"
                           yFract="0.06737166"
                           z3="5.70645"
                           zFract="0.25005563"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49084"
                           xFract="0.56449102"
                           y3="2.8742"
                           yFract="0.32041506"
                           z3="5.84178"
                           zFract="0.24902239"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8232"
                           xFract="0.81867056"
                           y3="0.61623"
                           yFract="0.06869716"
                           z3="5.86053"
                           zFract="0.24983297"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10895"
                           xFract="0.81847567"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.95495"
                           zFract="0.24683098"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40439"
                           xFract="0.64618862"
                           y3="1.25251"
                           yFract="0.13962949"
                           z3="7.95521"
                           zFract="0.35162761"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69671"
                           xFract="0.64514835"
                           y3="3.52082"
                           yFract="0.39250009"
                           z3="8.02126"
                           zFract="0.34722451"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97697"
                           xFract="0.89333709"
                           y3="1.28004"
                           yFract="0.14269852"
                           z3="8.12764"
                           zFract="0.35228842"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2626"
                           xFract="0.8932983"
                           y3="3.51867"
                           yFract="0.39226041"
                           z3="8.18034"
                           zFract="0.34732475"/>
                     <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="8.81052"
                           xFract="0.56899199"
                           y3="5.09035"
                           yFract="0.56747088"
                           z3="6.0325"
                           zFract="0.2505056"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09879"
                           xFract="0.56831268"
                           y3="7.34511"
                           yFract="0.81883093"
                           z3="6.12382"
                           zFract="0.24732828"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38995"
                           xFract="0.81832417"
                           y3="5.09048"
                           yFract="0.56748537"
                           z3="6.19237"
                           zFract="0.25060021"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68468"
                           xFract="0.81836426"
                           y3="7.34353"
                           yFract="0.8186548"
                           z3="6.26556"
                           zFract="0.24655229"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96813"
                           xFract="0.64417909"
                           y3="5.75147"
                           yFract="0.64117237"
                           z3="8.29751"
                           zFract="0.35285545"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26328"
                           xFract="0.64469126"
                           y3="7.99675"
                           yFract="0.89147559"
                           z3="8.34364"
                           zFract="0.34754343"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52784"
                           xFract="0.89028285"
                           y3="5.77541"
                           yFract="0.64384119"
                           z3="8.4198"
                           zFract="0.35119532"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84848"
                           xFract="0.89296024"
                           y3="8.02607"
                           yFract="0.89474418"
                           z3="8.47148"
                           zFract="0.34606244"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45138"
                           xFract="0.22849953"
                           y3="1.89311"
                           yFract="0.21104341"
                           z3="8.57893"
                           zFract="0.39137233"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.0618"
                           xFract="0.48323017"
                           y3="1.84997"
                           yFract="0.20623417"
                           z3="8.72868"
                           zFract="0.39097264"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.12503"
                           xFract="0.22335101"
                           y3="6.63992"
                           yFract="0.74021654"
                           z3="8.88182"
                           zFract="0.39001093"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63414"
                           xFract="0.47477904"
                           y3="6.4799"
                           yFract="0.72237755"
                           z3="9.10142"
                           zFract="0.39339216"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.63162"
                           xFract="0.72289558"
                           y3="2.00745"
                           yFract="0.22379"
                           z3="8.92287"
                           zFract="0.39245036"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.21451"
                           xFract="0.97286319"
                           y3="2.00216"
                           yFract="0.22320027"
                           z3="9.08244"
                           zFract="0.39252989"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.19759"
                           xFract="0.72222834"
                           y3="6.48612"
                           yFract="0.72307095"
                           z3="9.25357"
                           zFract="0.39315872"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.70958"
                           xFract="0.95831941"
                           y3="6.6073"
                           yFract="0.73658007"
                           z3="9.36978"
                           zFract="0.39118721"/>
                     <atom elementType="Cl"
                           id="a73"
                           x3="4.80919"
                           xFract="0.23258868"
                           y3="4.18305"
                           yFract="0.46632532"
                           z3="9.92408"
                           zFract="0.44705318"/>
                  </atomArray>
                  <bondArray>
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                  <formula concise="H8ClCu64">
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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>
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                           y3="1.51089"
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                           z3="1.43209"
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.32040391"
                           z3="5.51394"
                           zFract="0.24833179"/>
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                           y3="0.60194"
                           yFract="0.06710411"
                           z3="5.54691"
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                           y3="2.86557"
                           yFract="0.31945299"
                           z3="5.68623"
                           zFract="0.24907396"/>
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                           y3="1.2623"
                           yFract="0.14072087"
                           z3="7.64235"
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                           y3="3.51379"
                           yFract="0.39171639"
                           z3="7.82524"
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                           y3="1.21851"
                           yFract="0.13583917"
                           z3="7.76175"
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                           y3="3.50433"
                           yFract="0.39066179"
                           z3="8.01086"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 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>
                     <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="1.05491"
                           xFract="0.06733096"
                           y3="0.62382"
                           yFract="0.06954329"
                           z3="5.38174"
                           zFract="0.24966103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37291"
                           xFract="0.06975094"
                           y3="2.87452"
                           yFract="0.32045073"
                           z3="5.51357"
                           zFract="0.24831474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63683"
                           xFract="0.31815606"
                           y3="0.6014"
                           yFract="0.06704391"
                           z3="5.54612"
                           zFract="0.24999877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93594"
                           xFract="0.31804258"
                           y3="2.86484"
                           yFract="0.31937161"
                           z3="5.68369"
                           zFract="0.24895634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20833"
                           xFract="0.14336471"
                           y3="1.2624"
                           yFract="0.14073202"
                           z3="7.6407"
                           zFract="0.35177537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5011"
                           xFract="0.14321534"
                           y3="3.51545"
                           yFract="0.39190144"
                           z3="7.8277"
                           zFract="0.35309919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80585"
                           xFract="0.39699276"
                           y3="1.21666"
                           yFract="0.13563294"
                           z3="7.75974"
                           zFract="0.34996927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11704"
                           xFract="0.39670091"
                           y3="3.50434"
                           yFract="0.3906629"
                           z3="8.00783"
                           zFract="0.35406248"/>
                     <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="3.63472"
                           xFract="0.06877511"
                           y3="5.08856"
                           yFract="0.56727133"
                           z3="5.7600"
                           zFract="0.25259516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92752"
                           xFract="0.07026847"
                           y3="7.31208"
                           yFract="0.81514876"
                           z3="5.80715"
                           zFract="0.24737435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21308"
                           xFract="0.31818433"
                           y3="5.08544"
                           yFract="0.56692352"
                           z3="5.92697"
                           zFract="0.25303305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51694"
                           xFract="0.31887763"
                           y3="7.34262"
                           yFract="0.81855335"
                           z3="5.9439"
                           zFract="0.24629925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78816"
                           xFract="0.13973469"
                           y3="5.81855"
                           yFract="0.64865043"
                           z3="8.11566"
                           zFract="0.35911613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09778"
                           xFract="0.14227643"
                           y3="8.05247"
                           yFract="0.89768724"
                           z3="7.97891"
                           zFract="0.34515861"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41286"
                           xFract="0.39528261"
                           y3="5.78555"
                           yFract="0.64497159"
                           z3="8.10415"
                           zFract="0.35105495"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67672"
                           xFract="0.39456991"
                           y3="7.99842"
                           yFract="0.89166176"
                           z3="8.18741"
                           zFract="0.34763801"/>
                     <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="6.23593"
                           xFract="0.56934798"
                           y3="0.60228"
                           yFract="0.06714202"
                           z3="5.70243"
                           zFract="0.24986751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49547"
                           xFract="0.56496468"
                           y3="2.87373"
                           yFract="0.32036267"
                           z3="5.83552"
                           zFract="0.24871466"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82389"
                           xFract="0.81872393"
                           y3="0.61647"
                           yFract="0.06872391"
                           z3="5.85899"
                           zFract="0.24975797"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10915"
                           xFract="0.81831119"
                           y3="2.86119"
                           yFract="0.31896471"
                           z3="5.95197"
                           zFract="0.24668437"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41311"
                           xFract="0.6471537"
                           y3="1.25031"
                           yFract="0.13938423"
                           z3="7.94914"
                           zFract="0.35131992"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69598"
                           xFract="0.64487787"
                           y3="3.52442"
                           yFract="0.39290142"
                           z3="8.02207"
                           zFract="0.34725879"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97684"
                           xFract="0.8933745"
                           y3="1.27914"
                           yFract="0.14259819"
                           z3="8.1230"
                           zFract="0.35207153"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26709"
                           xFract="0.89352241"
                           y3="3.52245"
                           yFract="0.3926818"
                           z3="8.18061"
                           zFract="0.34731821"/>
                     <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="8.80886"
                           xFract="0.56876323"
                           y3="5.09158"
                           yFract="0.567608"
                           z3="6.03305"
                           zFract="0.25053427"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09864"
                           xFract="0.56835093"
                           y3="7.34416"
                           yFract="0.81872503"
                           z3="6.12276"
                           zFract="0.24728032"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39026"
                           xFract="0.81830804"
                           y3="5.09131"
                           yFract="0.5675779"
                           z3="6.1933"
                           zFract="0.25064178"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68423"
                           xFract="0.81830188"
                           y3="7.34387"
                           yFract="0.8186927"
                           z3="6.26238"
                           zFract="0.24640308"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96813"
                           xFract="0.64414688"
                           y3="5.75205"
                           yFract="0.64123702"
                           z3="8.29608"
                           zFract="0.35278706"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26117"
                           xFract="0.64445287"
                           y3="7.99737"
                           yFract="0.89154471"
                           z3="8.34207"
                           zFract="0.34747445"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5309"
                           xFract="0.89054255"
                           y3="5.77606"
                           yFract="0.64391365"
                           z3="8.42381"
                           zFract="0.35137447"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84675"
                           xFract="0.89232044"
                           y3="8.03458"
                           yFract="0.89569287"
                           z3="8.46536"
                           zFract="0.34576466"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45386"
                           xFract="0.22972105"
                           y3="1.87543"
                           yFract="0.20907244"
                           z3="8.57994"
                           zFract="0.39144233"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05899"
                           xFract="0.48424742"
                           y3="1.82676"
                           yFract="0.20364673"
                           z3="8.73263"
                           zFract="0.39120575"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.12416"
                           xFract="0.22308699"
                           y3="6.64316"
                           yFract="0.74057773"
                           z3="8.89292"
                           zFract="0.39053139"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63403"
                           xFract="0.47489613"
                           y3="6.4776"
                           yFract="0.72212115"
                           z3="9.10251"
                           zFract="0.39344771"/>
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                  <formula concise="H8ClCu64">
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.68169"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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="1.05524"
                           xFract="0.06724014"
                           y3="0.62603"
                           yFract="0.06978966"
                           z3="5.38159"
                           zFract="0.24964932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37461"
                           xFract="0.06985474"
                           y3="2.87561"
                           yFract="0.32057225"
                           z3="5.52025"
                           zFract="0.24862298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63444"
                           xFract="0.31787727"
                           y3="0.60226"
                           yFract="0.06713979"
                           z3="5.54387"
                           zFract="0.24989814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93472"
                           xFract="0.31804459"
                           y3="2.86268"
                           yFract="0.31913081"
                           z3="5.68045"
                           zFract="0.24881071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20797"
                           xFract="0.14285234"
                           y3="1.2710"
                           yFract="0.14169075"
                           z3="7.63349"
                           zFract="0.35142209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50368"
                           xFract="0.1435969"
                           y3="3.51307"
                           yFract="0.39163612"
                           z3="7.83211"
                           zFract="0.35330365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.39717979"
                           y3="1.21411"
                           yFract="0.13534866"
                           z3="7.75051"
                           zFract="0.34953698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12089"
                           xFract="0.39748344"
                           y3="3.49695"
                           yFract="0.38983907"
                           z3="7.99255"
                           zFract="0.35334327"/>
                     <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="3.63602"
                           xFract="0.06886412"
                           y3="5.08922"
                           yFract="0.56734491"
                           z3="5.75982"
                           zFract="0.25258182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92686"
                           xFract="0.06992591"
                           y3="7.3171"
                           yFract="0.81570839"
                           z3="5.81151"
                           zFract="0.24757344"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21228"
                           xFract="0.31799704"
                           y3="5.08742"
                           yFract="0.56714425"
                           z3="5.92115"
                           zFract="0.25275764"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51635"
                           xFract="0.31884225"
                           y3="7.34223"
                           yFract="0.81850987"
                           z3="5.94671"
                           zFract="0.24643409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78991"
                           xFract="0.13957899"
                           y3="5.8244"
                           yFract="0.64930258"
                           z3="8.11098"
                           zFract="0.35888065"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09454"
                           xFract="0.14218536"
                           y3="8.04847"
                           yFract="0.89724132"
                           z3="7.97294"
                           zFract="0.34489315"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40609"
                           xFract="0.39464374"
                           y3="5.78527"
                           yFract="0.64494038"
                           z3="8.10667"
                           zFract="0.35119377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67695"
                           xFract="0.39475763"
                           y3="7.99544"
                           yFract="0.89132955"
                           z3="8.18548"
                           zFract="0.34755132"/>
                     <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="6.23721"
                           xFract="0.56945727"
                           y3="0.60254"
                           yFract="0.067171"
                           z3="5.69988"
                           zFract="0.24974315"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49624"
                           xFract="0.56511685"
                           y3="2.87233"
                           yFract="0.32020659"
                           z3="5.83545"
                           zFract="0.24871148"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82371"
                           xFract="0.81866988"
                           y3="0.61713"
                           yFract="0.06879749"
                           z3="5.85988"
                           zFract="0.24979935"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10982"
                           xFract="0.81822047"
                           y3="2.86399"
                           yFract="0.31927685"
                           z3="5.95298"
                           zFract="0.24672538"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41546"
                           xFract="0.64711432"
                           y3="1.25511"
                           yFract="0.13991933"
                           z3="7.94221"
                           zFract="0.35097838"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69028"
                           xFract="0.64437187"
                           y3="3.52361"
                           yFract="0.39281112"
                           z3="8.02096"
                           zFract="0.34722425"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97749"
                           xFract="0.89313247"
                           y3="1.28463"
                           yFract="0.14321022"
                           z3="8.11997"
                           zFract="0.35191762"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27937"
                           xFract="0.89473667"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="8.18128"
                           zFract="0.34731518"/>
                     <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="8.80796"
                           xFract="0.56843633"
                           y3="5.0959"
                           yFract="0.56808959"
                           z3="6.03582"
                           zFract="0.25066025"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09879"
                           xFract="0.56850204"
                           y3="7.3417"
                           yFract="0.81845079"
                           z3="6.1231"
                           zFract="0.24730003"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38954"
                           xFract="0.8179569"
                           y3="5.09638"
                           yFract="0.5681431"
                           z3="6.1957"
                           zFract="0.25074855"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68413"
                           xFract="0.81831776"
                           y3="7.34341"
                           yFract="0.81864142"
                           z3="6.26519"
                           zFract="0.24653663"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96918"
                           xFract="0.64411677"
                           y3="5.75442"
                           yFract="0.64150123"
                           z3="8.29422"
                           zFract="0.35269237"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26054"
                           xFract="0.64457467"
                           y3="7.99408"
                           yFract="0.89117794"
                           z3="8.33961"
                           zFract="0.34736578"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53763"
                           xFract="0.89113701"
                           y3="5.77707"
                           yFract="0.64402625"
                           z3="8.42688"
                           zFract="0.35149812"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05534"
                           xFract="0.06713985"
                           y3="0.62801"
                           yFract="0.07001039"
                           z3="5.38078"
                           zFract="0.24960753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37771"
                           xFract="0.06995005"
                           y3="2.87929"
                           yFract="0.32098249"
                           z3="5.52126"
                           zFract="0.24865551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63492"
                           xFract="0.31796865"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.54252"
                           zFract="0.24983445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93502"
                           xFract="0.31801973"
                           y3="2.86365"
                           yFract="0.31923895"
                           z3="5.68251"
                           zFract="0.24890535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21174"
                           xFract="0.14342223"
                           y3="1.2673"
                           yFract="0.14127827"
                           z3="7.62831"
                           zFract="0.35117316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50393"
                           xFract="0.14391094"
                           y3="3.50785"
                           yFract="0.3910542"
                           z3="7.83381"
                           zFract="0.3533918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80855"
                           xFract="0.39743701"
                           y3="1.21336"
                           yFract="0.13526505"
                           z3="7.74404"
                           zFract="0.34922674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11871"
                           xFract="0.39752927"
                           y3="3.49233"
                           yFract="0.38932403"
                           z3="7.98672"
                           zFract="0.35308239"/>
                     <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="3.63932"
                           xFract="0.06914146"
                           y3="5.08997"
                           yFract="0.56742852"
                           z3="5.76361"
                           zFract="0.25274974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92648"
                           xFract="0.07004411"
                           y3="7.31431"
                           yFract="0.81539736"
                           z3="5.81152"
                           zFract="0.24757967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20984"
                           xFract="0.31775063"
                           y3="5.08761"
                           yFract="0.56716543"
                           z3="5.92088"
                           zFract="0.25275163"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51541"
                           xFract="0.31872862"
                           y3="7.34264"
                           yFract="0.81855558"
                           z3="5.94823"
                           zFract="0.24650778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79195"
                           xFract="0.13995444"
                           y3="5.82119"
                           yFract="0.64894473"
                           z3="8.11141"
                           zFract="0.3589004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09514"
                           xFract="0.14232277"
                           y3="8.04704"
                           yFract="0.89708191"
                           z3="7.97485"
                           zFract="0.34498387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40336"
                           xFract="0.39440206"
                           y3="5.78487"
                           yFract="0.64489579"
                           z3="8.10874"
                           zFract="0.35129992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67231"
                           xFract="0.39442683"
                           y3="7.99332"
                           yFract="0.89109321"
                           z3="8.18399"
                           zFract="0.347498"/>
                     <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="6.23736"
                           xFract="0.5695112"
                           y3="0.60183"
                           yFract="0.06709185"
                           z3="5.69892"
                           zFract="0.24969864"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49475"
                           xFract="0.56488453"
                           y3="2.87392"
                           yFract="0.32038385"
                           z3="5.83398"
                           zFract="0.24864381"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82443"
                           xFract="0.81863786"
                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.85901"
                           zFract="0.24975319"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11099"
                           xFract="0.81817253"
                           y3="2.86689"
                           yFract="0.31960014"
                           z3="5.95561"
                           zFract="0.24684117"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41034"
                           xFract="0.64676489"
                           y3="1.25249"
                           yFract="0.13962726"
                           z3="7.93831"
                           zFract="0.35081364"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69254"
                           xFract="0.64435987"
                           y3="3.52776"
                           yFract="0.39327376"
                           z3="8.01844"
                           zFract="0.34709199"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97875"
                           xFract="0.89305158"
                           y3="1.28828"
                           yFract="0.14361712"
                           z3="8.11832"
                           zFract="0.35183009"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28069"
                           xFract="0.89457106"
                           y3="3.52724"
                           yFract="0.39321579"
                           z3="8.18114"
                           zFract="0.34729595"/>
                     <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="8.8071"
                           xFract="0.56834098"
                           y3="5.09612"
                           yFract="0.56811412"
                           z3="6.03761"
                           zFract="0.25074676"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09822"
                           xFract="0.56829367"
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                           yFract="0.81875847"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05484"
                           xFract="0.06708763"
                           y3="0.62808"
                           yFract="0.07001819"
                           z3="5.38068"
                           zFract="0.24960414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37986"
                           xFract="0.07002682"
                           y3="2.88165"
                           yFract="0.32124559"
                           z3="5.52008"
                           zFract="0.24858972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63595"
                           xFract="0.31808654"
                           y3="0.60112"
                           yFract="0.0670127"
                           z3="5.53996"
                           zFract="0.24971133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93523"
                           xFract="0.31800504"
                           y3="2.86428"
                           yFract="0.31930918"
                           z3="5.68276"
                           zFract="0.24891548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21006"
                           xFract="0.14348029"
                           y3="1.26333"
                           yFract="0.1408357"
                           z3="7.62608"
                           zFract="0.35107949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50035"
                           xFract="0.14378867"
                           y3="3.50382"
                           yFract="0.39060493"
                           z3="7.83344"
                           zFract="0.35339142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8082"
                           xFract="0.39765473"
                           y3="1.20883"
                           yFract="0.13476005"
                           z3="7.73892"
                           zFract="0.34899391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11838"
                           xFract="0.39759344"
                           y3="3.4906"
                           yFract="0.38913117"
                           z3="7.98494"
                           zFract="0.3530023"/>
                     <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="3.63915"
                           xFract="0.06912448"
                           y3="5.08998"
                           yFract="0.56742963"
                           z3="5.7671"
                           zFract="0.25291476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92732"
                           xFract="0.07020749"
                           y3="7.31283"
                           yFract="0.81523237"
                           z3="5.81058"
                           zFract="0.24753539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21063"
                           xFract="0.31782311"
                           y3="5.08768"
                           yFract="0.56717323"
                           z3="5.92237"
                           zFract="0.25281949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51392"
                           xFract="0.31856848"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="5.94706"
                           zFract="0.24645643"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79223"
                           xFract="0.14010923"
                           y3="5.81889"
                           yFract="0.64868833"
                           z3="8.11055"
                           zFract="0.35886289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09417"
                           xFract="0.14200688"
                           y3="8.05104"
                           yFract="0.89752783"
                           z3="7.97603"
                           zFract="0.34503562"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40236"
                           xFract="0.39440924"
                           y3="5.7830"
                           yFract="0.64468732"
                           z3="8.10984"
                           zFract="0.35135779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67216"
                           xFract="0.39446342"
                           y3="7.9924"
                           yFract="0.89099065"
                           z3="8.18316"
                           zFract="0.34746083"/>
                     <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="6.23803"
                           xFract="0.56961206"
                           y3="0.60118"
                           yFract="0.06701939"
                           z3="5.69623"
                           zFract="0.24957096"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4945"
                           xFract="0.56477262"
                           y3="2.8755"
                           yFract="0.32055999"
                           z3="5.83232"
                           zFract="0.24856363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82573"
                           xFract="0.81867634"
                           y3="0.62053"
                           yFract="0.06917652"
                           z3="5.85812"
                           zFract="0.24970486"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11235"
                           xFract="0.81822736"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.95516"
                           zFract="0.24681372"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41462"
                           xFract="0.64727635"
                           y3="1.25073"
                           yFract="0.13943105"
                           z3="7.93709"
                           zFract="0.35074671"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69333"
                           xFract="0.64445179"
                           y3="3.52748"
                           yFract="0.39324254"
                           z3="8.01776"
                           zFract="0.34705811"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97915"
                           xFract="0.89293809"
                           y3="1.29102"
                           yFract="0.14392257"
                           z3="8.11824"
                           zFract="0.35182059"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27944"
                           xFract="0.89435694"
                           y3="3.52892"
                           yFract="0.39340308"
                           z3="8.18217"
                           zFract="0.34734532"/>
                     <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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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="1.05463"
                           xFract="0.06708177"
                           y3="0.62782"
                           yFract="0.06998921"
                           z3="5.37961"
                           zFract="0.24955473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37946"
                           xFract="0.07002925"
                           y3="2.88091"
                           yFract="0.32116309"
                           z3="5.51935"
                           zFract="0.24855769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63545"
                           xFract="0.318011"
                           y3="0.60161"
                           yFract="0.06706732"
                           z3="5.53695"
                           zFract="0.24957003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93578"
                           xFract="0.31806098"
                           y3="2.86423"
                           yFract="0.31930361"
                           z3="5.68148"
                           zFract="0.24885362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2089"
                           xFract="0.14338871"
                           y3="1.26296"
                           yFract="0.14079445"
                           z3="7.62578"
                           zFract="0.35106931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49568"
                           xFract="0.14357659"
                           y3="3.49951"
                           yFract="0.39012446"
                           z3="7.83238"
                           zFract="0.35336211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81029"
                           xFract="0.39807388"
                           y3="1.20492"
                           yFract="0.13432417"
                           z3="7.73611"
                           zFract="0.34886192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1191"
                           xFract="0.39784073"
                           y3="3.4874"
                           yFract="0.38877444"
                           z3="7.98544"
                           zFract="0.35302915"/>
                     <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="3.6384"
                           xFract="0.06903365"
                           y3="5.09031"
                           yFract="0.56746642"
                           z3="5.76865"
                           zFract="0.25298946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92812"
                           xFract="0.07027372"
                           y3="7.31303"
                           yFract="0.81525466"
                           z3="5.81051"
                           zFract="0.24752945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21264"
                           xFract="0.31801741"
                           y3="5.08768"
                           yFract="0.56717323"
                           z3="5.92359"
                           zFract="0.25287121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51268"
                           xFract="0.31842197"
                           y3="7.34341"
                           yFract="0.81864142"
                           z3="5.94638"
                           zFract="0.24642715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79277"
                           xFract="0.14006258"
                           y3="5.82067"
                           yFract="0.64888676"
                           z3="8.10806"
                           zFract="0.35874095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09225"
                           xFract="0.14191735"
                           y3="8.04931"
                           yFract="0.89733497"
                           z3="7.97859"
                           zFract="0.34516476"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40124"
                           xFract="0.39433429"
                           y3="5.7824"
                           yFract="0.64462043"
                           z3="8.11056"
                           zFract="0.35139597"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6734"
                           xFract="0.39464714"
                           y3="7.99125"
                           yFract="0.89086245"
                           z3="8.18164"
                           zFract="0.34738751"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24015"
                           xFract="0.56980533"
                           y3="0.60139"
                           yFract="0.0670428"
                           z3="5.69441"
                           zFract="0.24947868"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49548"
                           xFract="0.56484458"
                           y3="2.87591"
                           yFract="0.32060569"
                           z3="5.8317"
                           zFract="0.24853088"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82693"
                           xFract="0.81874125"
                           y3="0.62145"
                           yFract="0.06927908"
                           z3="5.85653"
                           zFract="0.24962489"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11391"
                           xFract="0.8183204"
                           y3="2.86931"
                           yFract="0.31986993"
                           z3="5.95299"
                           zFract="0.24670517"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41411"
                           xFract="0.64716096"
                           y3="1.25192"
                           yFract="0.13956371"
                           z3="7.93773"
                           zFract="0.35077637"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69211"
                           xFract="0.64431831"
                           y3="3.52776"
                           yFract="0.39327376"
                           z3="8.0162"
                           zFract="0.34698761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98076"
                           xFract="0.8930032"
                           y3="1.29265"
                           yFract="0.14410428"
                           z3="8.11775"
                           zFract="0.35179012"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.27">
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05469"
                           xFract="0.06716754"
                           y3="0.62638"
                           yFract="0.06982868"
                           z3="5.37985"
                           zFract="0.24956828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3778"
                           xFract="0.06994542"
                           y3="2.87953"
                           yFract="0.32100925"
                           z3="5.51956"
                           zFract="0.24857469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6345"
                           xFract="0.31791584"
                           y3="0.60167"
                           yFract="0.06707401"
                           z3="5.53633"
                           zFract="0.24954344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93599"
                           xFract="0.31808573"
                           y3="2.86415"
                           yFract="0.31929469"
                           z3="5.68053"
                           zFract="0.24880836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20886"
                           xFract="0.14350313"
                           y3="1.26083"
                           yFract="0.140557"
                           z3="7.62343"
                           zFract="0.35096218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49516"
                           xFract="0.14362628"
                           y3="3.49771"
                           yFract="0.38992379"
                           z3="7.83188"
                           zFract="0.35334305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81104"
                           xFract="0.39824356"
                           y3="1.20317"
                           yFract="0.13412908"
                           z3="7.73394"
                           zFract="0.34876036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11663"
                           xFract="0.39763751"
                           y3="3.48676"
                           yFract="0.38870309"
                           z3="7.9876"
                           zFract="0.35313919"/>
                     <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"/>
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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"
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                           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"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63875"
                           xFract="0.06911247"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="5.76786"
                           zFract="0.25295255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92845"
                           xFract="0.07026008"
                           y3="7.31385"
                           yFract="0.81534608"
                           z3="5.8107"
                           zFract="0.24753609"/>
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                           id="a27"
                           x3="6.21348"
                           xFract="0.31814358"
                           y3="5.08687"
                           yFract="0.56708293"
                           z3="5.92384"
                           zFract="0.25288192"/>
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                           id="a28"
                           x3="7.51306"
                           xFract="0.31842371"
                           y3="7.34404"
                           yFract="0.81871165"
                           z3="5.94774"
                           zFract="0.24648912"/>
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                           id="a29"
                           x3="4.79332"
                           xFract="0.14019905"
                           y3="5.81917"
                           yFract="0.64871954"
                           z3="8.1059"
                           zFract="0.35864003"/>
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                           id="a30"
                           x3="6.09258"
                           xFract="0.14207086"
                           y3="8.04712"
                           yFract="0.89709082"
                           z3="7.97957"
                           zFract="0.34521367"/>
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                           x3="7.40173"
                           xFract="0.3944122"
                           y3="5.78185"
                           yFract="0.64455912"
                           z3="8.11024"
                           zFract="0.35138039"/>
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                           x3="8.67286"
                           xFract="0.39460328"
                           y3="7.9911"
                           yFract="0.89084573"
                           z3="8.17959"
                           zFract="0.34729266"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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"/>
                     <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="6.24232"
                           xFract="0.57001287"
                           y3="0.60143"
                           yFract="0.06704726"
                           z3="5.69422"
                           zFract="0.2494634"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49715"
                           xFract="0.56502323"
                           y3="2.8756"
                           yFract="0.32057113"
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               </molecule>
               <molecule id="calculation.position.28">
                  <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>
                     <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="1.05407"
                           xFract="0.06718479"
                           y3="0.62499"
                           yFract="0.06967372"
                           z3="5.38041"
                           zFract="0.24959879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37753"
                           xFract="0.0699221"
                           y3="2.87948"
                           yFract="0.32100367"
                           z3="5.51977"
                           zFract="0.24858545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63568"
                           xFract="0.31804767"
                           y3="0.60135"
                           yFract="0.06703834"
                           z3="5.53666"
                           zFract="0.24955613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93583"
                           xFract="0.31809636"
                           y3="2.86368"
                           yFract="0.31924229"
                           z3="5.68076"
                           zFract="0.24882045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20717"
                           xFract="0.14337197"
                           y3="1.26025"
                           yFract="0.14049234"
                           z3="7.62185"
                           zFract="0.35089353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49602"
                           xFract="0.14370663"
                           y3="3.49776"
                           yFract="0.38992937"
                           z3="7.83155"
                           zFract="0.35332492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81099"
                           xFract="0.39821152"
                           y3="1.20366"
                           yFract="0.1341837"
                           z3="7.73292"
                           zFract="0.3487116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11482"
                           xFract="0.39740202"
                           y3="3.48785"
                           yFract="0.3888246"
                           z3="7.98861"
                           zFract="0.35319021"/>
                     <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="3.63917"
                           xFract="0.06919638"
                           y3="5.08872"
                           yFract="0.56728917"
                           z3="5.76631"
                           zFract="0.25287956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92847"
                           xFract="0.070297"
                           y3="7.31322"
                           yFract="0.81527585"
                           z3="5.81067"
                           zFract="0.24753567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21312"
                           xFract="0.31813933"
                           y3="5.08632"
                           yFract="0.56702162"
                           z3="5.92334"
                           zFract="0.25286031"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51406"
                           xFract="0.31855092"
                           y3="7.34349"
                           yFract="0.81865034"
                           z3="5.94766"
                           zFract="0.24648338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7926"
                           xFract="0.1402233"
                           y3="5.81748"
                           yFract="0.64853114"
                           z3="8.10535"
                           zFract="0.35861899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09321"
                           xFract="0.14221617"
                           y3="8.0456"
                           yFract="0.89692138"
                           z3="7.97965"
                           zFract="0.34521816"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40271"
                           xFract="0.39453747"
                           y3="5.7813"
                           yFract="0.64449781"
                           z3="8.10991"
                           zFract="0.35136292"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67281"
                           xFract="0.39463176"
                           y3="7.9905"
                           yFract="0.89077884"
                           z3="8.1793"
                           zFract="0.34728013"/>
                     <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"/>
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                           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="6.2421"
                           xFract="0.57000048"
                           y3="0.60127"
                           yFract="0.06702942"
                           z3="5.69457"
                           zFract="0.2494808"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49699"
                           xFract="0.56500776"
                           y3="2.8756"
                           yFract="0.32057113"
                           z3="5.83175"
                           zFract="0.2485294"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82785"
                           xFract="0.81880575"
                           y3="0.62189"
                           yFract="0.06932813"
                           z3="5.85676"
                           zFract="0.24963234"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11344"
                           xFract="0.8182883"
                           y3="2.86907"
                           yFract="0.31984317"
                           z3="5.95234"
                           zFract="0.24667628"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41539"
                           xFract="0.64726692"
                           y3="1.25224"
                           yFract="0.13959939"
                           z3="7.93622"
                           zFract="0.35070095"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68999"
                           xFract="0.64402675"
                           y3="3.52932"
                           yFract="0.39344767"
                           z3="8.01352"
                           zFract="0.34686476"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98116"
                           xFract="0.8930291"
                           y3="1.29288"
                           yFract="0.14412992"
                           z3="8.11652"
                           zFract="0.35173058"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27576"
                           xFract="0.89392069"
                           y3="3.53037"
                           yFract="0.39356472"
                           z3="8.17755"
                           zFract="0.34713569"/>
                     <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"/>
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                           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="8.80956"
                           xFract="0.56837387"
                           y3="5.09981"
                           yFract="0.56852548"
                           z3="6.03518"
                           zFract="0.25061893"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09989"
                           xFract="0.56833349"
                           y3="7.34665"
                           yFract="0.81900261"
                           z3="6.12193"
                           zFract="0.24723342"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3934"
                           xFract="0.81807903"
                           y3="5.1009"
                           yFract="0.56864699"
                           z3="6.19585"
                           zFract="0.25073693"/>
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                           x3="12.68919"
                           xFract="0.81875579"
                           y3="7.34433"
                           yFract="0.81874398"
                           z3="6.26548"
                           zFract="0.24653417"/>
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                           xFract="0.64411459"
                           y3="5.75479"
                           yFract="0.64154248"
                           z3="8.29633"
                           zFract="0.35279069"/>
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                           xFract="0.64558405"
                           y3="7.99009"
                           yFract="0.89073314"
                           z3="8.33689"
                           zFract="0.34722068"/>
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                           xFract="0.89137526"
                           y3="5.78023"
                           yFract="0.64437852"
                           z3="8.43171"
                           zFract="0.35170822"/>
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                           xFract="0.89318791"
                           y3="8.03795"
                           yFract="0.89606856"
                           z3="8.45906"
                           zFract="0.34543051"/>
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                           xFract="0.23360145"
                           y3="1.82188"
                           yFract="0.2031027"
                           z3="8.56689"
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                           xFract="0.22584402"
                           y3="4.14631"
                           yFract="0.46222955"
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                     <bond atomRefs2="a64 a72" order="S"/>
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                  <formula concise="H8ClCu64">
                     <atomArray count="8 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.29">
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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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                           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"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05398"
                           xFract="0.06718775"
                           y3="0.62478"
                           yFract="0.06965031"
                           z3="5.3805"
                           zFract="0.24960365"/>
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                           x3="2.37748"
                           xFract="0.06991782"
                           y3="2.87947"
                           yFract="0.32100256"
                           z3="5.51981"
                           zFract="0.2485875"/>
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                           id="a11"
                           x3="3.63587"
                           xFract="0.31806881"
                           y3="0.6013"
                           yFract="0.06703277"
                           z3="5.5367"
                           zFract="0.24955755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9358"
                           xFract="0.31809735"
                           y3="2.86361"
                           yFract="0.31923449"
                           z3="5.68079"
                           zFract="0.24882207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20691"
                           xFract="0.14335184"
                           y3="1.26016"
                           yFract="0.14048231"
                           z3="7.62161"
                           zFract="0.35088312"/>
                     <atom elementType="Cu"
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                           x3="3.49615"
                           xFract="0.14371864"
                           y3="3.49777"
                           yFract="0.38993048"
                           z3="7.83149"
                           zFract="0.3533217"/>
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                           x3="4.81099"
                           xFract="0.39820763"
                           y3="1.20373"
                           yFract="0.1341915"
                           z3="7.73277"
                           zFract="0.34870441"/>
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                           xFract="0.39736704"
                           y3="3.48801"
                           yFract="0.38884244"
                           z3="7.98876"
                           zFract="0.35319779"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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="0.06920981"
                           y3="5.0886"
                           yFract="0.56727579"
                           z3="5.76607"
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                           xFract="0.07030255"
                           y3="7.31312"
                           yFract="0.8152647"
                           z3="5.81067"
                           zFract="0.24753583"/>
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                           xFract="0.31813852"
                           y3="5.08623"
                           yFract="0.56701158"
                           z3="5.92327"
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                           xFract="0.31857042"
                           y3="7.3434"
                           yFract="0.8186403"
                           z3="5.94765"
                           zFract="0.24648263"/>
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                           xFract="0.1402271"
                           y3="5.81722"
                           yFract="0.64850216"
                           z3="8.10527"
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                           xFract="0.14223916"
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                           yFract="0.89689462"
                           z3="7.97966"
                           zFract="0.34521874"/>
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                           xFract="0.39455642"
                           y3="5.78122"
                           yFract="0.64448889"
                           z3="8.10987"
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                           y3="7.99041"
                           yFract="0.89076881"
                           z3="8.17925"
                           zFract="0.34727795"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.0537"
                           xFract="0.06724454"
                           y3="0.62327"
                           yFract="0.06948198"
                           z3="5.38051"
                           zFract="0.24960745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3777"
                           xFract="0.06995463"
                           y3="2.87919"
                           yFract="0.32097135"
                           z3="5.51975"
                           zFract="0.24858451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63639"
                           xFract="0.31812408"
                           y3="0.60121"
                           yFract="0.06702273"
                           z3="5.53668"
                           zFract="0.24955526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93565"
                           xFract="0.31811228"
                           y3="2.86308"
                           yFract="0.31917541"
                           z3="5.68101"
                           zFract="0.24883376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20697"
                           xFract="0.1433593"
                           y3="1.26013"
                           yFract="0.14047896"
                           z3="7.62076"
                           zFract="0.35084292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49563"
                           xFract="0.14370336"
                           y3="3.49714"
                           yFract="0.38986025"
                           z3="7.83072"
                           zFract="0.35328795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81162"
                           xFract="0.39823077"
                           y3="1.20441"
                           yFract="0.13426731"
                           z3="7.73267"
                           zFract="0.34869674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11387"
                           xFract="0.39724855"
                           y3="3.48896"
                           yFract="0.38894834"
                           z3="7.9893"
                           zFract="0.35322363"/>
                     <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="3.63945"
                           xFract="0.06926121"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="5.76463"
                           zFract="0.25280068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9286"
                           xFract="0.07037454"
                           y3="7.31205"
                           yFract="0.81514541"
                           z3="5.81057"
                           zFract="0.24753253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2129"
                           xFract="0.3181436"
                           y3="5.08586"
                           yFract="0.56697034"
                           z3="5.92273"
                           zFract="0.25283295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5148"
                           xFract="0.31866632"
                           y3="7.3427"
                           yFract="0.81856227"
                           z3="5.94695"
                           zFract="0.24644909"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79243"
                           xFract="0.14028016"
                           y3="5.81616"
                           yFract="0.64838399"
                           z3="8.10501"
                           zFract="0.35860566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09318"
                           xFract="0.1423682"
                           y3="8.04281"
                           yFract="0.89661035"
                           z3="7.98013"
                           zFract="0.34524554"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40291"
                           xFract="0.39461678"
                           y3="5.78022"
                           yFract="0.64437741"
                           z3="8.10981"
                           zFract="0.35135943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67342"
                           xFract="0.39468462"
                           y3="7.99061"
                           yFract="0.8907911"
                           z3="8.17936"
                           zFract="0.34728102"/>
                     <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="6.24211"
                           xFract="0.57001145"
                           y3="0.60109"
                           yFract="0.06700936"
                           z3="5.6950"
                           zFract="0.24950135"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49601"
                           xFract="0.56490581"
                           y3="2.87573"
                           yFract="0.32058563"
                           z3="5.83183"
                           zFract="0.24853578"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82776"
                           xFract="0.81882093"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.85705"
                           zFract="0.24964699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11277"
                           xFract="0.81825963"
                           y3="2.86842"
                           yFract="0.31977071"
                           z3="5.95246"
                           zFract="0.24668495"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41522"
                           xFract="0.64717941"
                           y3="1.25352"
                           yFract="0.13974208"
                           z3="7.93627"
                           zFract="0.35070166"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68899"
                           xFract="0.64393508"
                           y3="3.52923"
                           yFract="0.39343763"
                           z3="8.01415"
                           zFract="0.3468975"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98097"
                           xFract="0.89303961"
                           y3="1.29236"
                           yFract="0.14407195"
                           z3="8.11703"
                           zFract="0.35175605"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27577"
                           xFract="0.89395275"
                           y3="3.52981"
                           yFract="0.39350229"
                           z3="8.17624"
                           zFract="0.34707483"/>
                     <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="8.80989"
                           xFract="0.56842076"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="6.03518"
                           zFract="0.25061843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10057"
                           xFract="0.56836479"
                           y3="7.34727"
                           yFract="0.81907173"
                           z3="6.12205"
                           zFract="0.24723608"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39381"
                           xFract="0.81813754"
                           y3="5.10056"
                           yFract="0.56860909"
                           z3="6.19523"
                           zFract="0.25070708"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68917"
                           xFract="0.81879995"
                           y3="7.3435"
                           yFract="0.81865145"
                           z3="6.26507"
                           zFract="0.24651628"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96987"
                           xFract="0.64415904"
                           y3="5.75486"
                           yFract="0.64155028"
                           z3="8.29645"
                           zFract="0.35279479"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26886"
                           xFract="0.64556384"
                           y3="7.99075"
                           yFract="0.89080671"
                           z3="8.33767"
                           zFract="0.34725586"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54142"
                           xFract="0.89137009"
                           y3="5.77947"
                           yFract="0.6442938"
                           z3="8.43048"
                           zFract="0.35165291"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85795"
                           xFract="0.8932426"
                           y3="8.03747"
                           yFract="0.89601505"
                           z3="8.45849"
                           zFract="0.3454036"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4629"
                           xFract="0.23378516"
                           y3="1.81798"
                           yFract="0.20266793"
                           z3="8.5664"
                           zFract="0.39087378"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05383"
                           xFract="0.48537402"
                           y3="1.79749"
                           yFract="0.20038371"
                           z3="8.72533"
                           zFract="0.39092533"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.11109"
                           xFract="0.22214789"
                           y3="6.63732"
                           yFract="0.73992669"
                           z3="8.90152"
                           zFract="0.39098434"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63217"
                           xFract="0.47464859"
                           y3="6.47882"
                           yFract="0.72225715"
                           z3="9.10038"
                           zFract="0.39335062"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62681"
                           xFract="0.72177646"
                           y3="2.01923"
                           yFract="0.22510323"
                           z3="8.90631"
                           zFract="0.39166377"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22829"
                           xFract="0.97329673"
                           y3="2.01834"
                           yFract="0.22500401"
                           z3="9.06896"
                           zFract="0.39182753"/>
                     <atom elementType="H"
                           id="a71"
                           x3="11.1998"
                           xFract="0.72264798"
                           y3="6.48241"
                           yFract="0.72265736"
                           z3="9.25805"
                           zFract="0.39336977"/>
                     <atom elementType="H"
                           id="a72"
                           x3="13.73194"
                           xFract="0.95922361"
                           y3="6.62994"
                           yFract="0.73910397"
                           z3="9.37416"
                           zFract="0.3912914"/>
                     <atom elementType="Cl"
                           id="a73"
                           x3="4.71042"
                           xFract="0.22516352"
                           y3="4.14483"
                           yFract="0.46206456"
                           z3="9.88402"
                           zFract="0.4455132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="H8ClCu64">
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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>
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62264"
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                           y3="2.87908"
                           yFract="0.32095908"
                           z3="5.51972"
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                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.53667"
                           zFract="0.24955419"/>
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                           y3="2.86286"
                           yFract="0.31915088"
                           z3="5.6811"
                           zFract="0.24883857"/>
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                           y3="1.26012"
                           yFract="0.14047785"
                           z3="7.62041"
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                           y3="3.49687"
                           yFract="0.38983015"
                           z3="7.8304"
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                           y3="1.20469"
                           yFract="0.13429852"
                           z3="7.73264"
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                           y3="3.48936"
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                           z3="7.98953"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.5669525"
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.05336"
                           xFract="0.06731663"
                           y3="0.62138"
                           yFract="0.06927128"
                           z3="5.38053"
                           zFract="0.24961253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37798"
                           xFract="0.07000113"
                           y3="2.87884"
                           yFract="0.32093233"
                           z3="5.51967"
                           zFract="0.24858051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63706"
                           xFract="0.31819495"
                           y3="0.6011"
                           yFract="0.06701047"
                           z3="5.53665"
                           zFract="0.2495521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.31813056"
                           y3="2.86242"
                           yFract="0.31910183"
                           z3="5.68128"
                           zFract="0.24884814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20704"
                           xFract="0.14336773"
                           y3="1.2601"
                           yFract="0.14047562"
                           z3="7.6197"
                           zFract="0.35079279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49498"
                           xFract="0.1436844"
                           y3="3.49635"
                           yFract="0.38977218"
                           z3="7.82975"
                           zFract="0.35324541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81241"
                           xFract="0.39826049"
                           y3="1.20525"
                           yFract="0.13436095"
                           z3="7.73256"
                           zFract="0.34868787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11301"
                           xFract="0.39709934"
                           y3="3.49015"
                           yFract="0.38908101"
                           z3="7.98998"
                           zFract="0.35325619"/>
                     <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="3.63972"
                           xFract="0.06932618"
                           y3="5.08734"
                           yFract="0.56713533"
                           z3="5.76282"
                           zFract="0.25271573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92877"
                           xFract="0.07046538"
                           y3="7.31071"
                           yFract="0.81499603"
                           z3="5.81045"
                           zFract="0.24752862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2127"
                           xFract="0.31815037"
                           y3="5.08539"
                           yFract="0.56691794"
                           z3="5.92205"
                           zFract="0.25280225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51553"
                           xFract="0.3187852"
                           y3="7.34183"
                           yFract="0.81846528"
                           z3="5.94607"
                           zFract="0.24640695"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79236"
                           xFract="0.14034781"
                           y3="5.81482"
                           yFract="0.64823461"
                           z3="8.10469"
                           zFract="0.35859301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09303"
                           xFract="0.1425314"
                           y3="8.03961"
                           yFract="0.89625361"
                           z3="7.98072"
                           zFract="0.34527913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40297"
                           xFract="0.39469199"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="8.10975"
                           zFract="0.35135852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6742"
                           xFract="0.39474558"
                           y3="7.99087"
                           yFract="0.89082009"
                           z3="8.1795"
                           zFract="0.34728493"/>
                     <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="6.24218"
                           xFract="0.57002932"
                           y3="0.60089"
                           yFract="0.06698706"
                           z3="5.69547"
                           zFract="0.24952364"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49482"
                           xFract="0.56478134"
                           y3="2.8759"
                           yFract="0.32060458"
                           z3="5.83191"
                           zFract="0.2485427"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82758"
                           xFract="0.81883685"
                           y3="0.62086"
                           yFract="0.06921331"
                           z3="5.8574"
                           zFract="0.24966502"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11205"
                           xFract="0.81822723"
                           y3="2.86775"
                           yFract="0.31969602"
                           z3="5.95256"
                           zFract="0.24669287"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4148"
                           xFract="0.64705718"
                           y3="1.25499"
                           yFract="0.13990596"
                           z3="7.93641"
                           zFract="0.35070701"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68788"
                           xFract="0.64382945"
                           y3="3.5292"
                           yFract="0.39343429"
                           z3="8.01496"
                           zFract="0.34693895"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98069"
                           xFract="0.8930603"
                           y3="1.2915"
                           yFract="0.14397608"
                           z3="8.11756"
                           zFract="0.35178328"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2759"
                           xFract="0.89399031"
                           y3="3.52936"
                           yFract="0.39345213"
                           z3="8.17483"
                           zFract="0.34700872"/>
                     <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="8.81028"
                           xFract="0.56847901"
                           y3="5.09917"
                           yFract="0.56845413"
                           z3="6.03518"
                           zFract="0.25061792"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10131"
                           xFract="0.56840467"
                           y3="7.34784"
                           yFract="0.81913527"
                           z3="6.12231"
                           zFract="0.24724526"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39417"
                           xFract="0.81819733"
                           y3="5.10011"
                           yFract="0.56855892"
                           z3="6.19461"
                           zFract="0.25067756"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68913"
                           xFract="0.81884606"
                           y3="7.3426"
                           yFract="0.81855112"
                           z3="6.2646"
                           zFract="0.24649574"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97053"
                           xFract="0.64422894"
                           y3="5.75475"
                           yFract="0.64153802"
                           z3="8.29646"
                           zFract="0.35279354"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26893"
                           xFract="0.64552007"
                           y3="7.99166"
                           yFract="0.89090816"
                           z3="8.33854"
                           zFract="0.34729516"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54081"
                           xFract="0.89136722"
                           y3="5.77846"
                           yFract="0.6441812"
                           z3="8.42899"
                           zFract="0.3515861"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85836"
                           xFract="0.89330111"
                           y3="8.03713"
                           yFract="0.89597714"
                           z3="8.45776"
                           zFract="0.34536856"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46235"
                           xFract="0.23396355"
                           y3="1.81381"
                           yFract="0.20220306"
                           z3="8.56584"
                           zFract="0.39085593"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.05429"
                           xFract="0.48528855"
                           y3="1.79983"
                           yFract="0.20064458"
                           z3="8.72504"
                           zFract="0.39090642"/>
                     <atom elementType="H"
                           id="a67"
                           x3="6.11118"
                           xFract="0.22236094"
                           y3="6.63364"
                           yFract="0.73951645"
                           z3="8.90178"
                           zFract="0.39100249"/>
                     <atom elementType="H"
                           id="a68"
                           x3="8.63313"
                           xFract="0.47470585"
                           y3="6.47946"
                           yFract="0.7223285"
                           z3="9.10074"
                           zFract="0.39336375"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62792"
                           xFract="0.7218721"
                           y3="2.01944"
                           yFract="0.22512664"
                           z3="8.90687"
                           zFract="0.39168662"/>
                     <atom elementType="H"
                           id="a70"
                           x3="11.22751"
                           xFract="0.97320246"
                           y3="2.01868"
                           yFract="0.22504192"
                           z3="9.06904"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31911855"
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.05355"
                           xFract="0.06735721"
                           y3="0.62098"
                           yFract="0.06922669"
                           z3="5.38069"
                           zFract="0.24962019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37792"
                           xFract="0.07003532"
                           y3="2.87812"
                           yFract="0.32085206"
                           z3="5.51921"
                           zFract="0.2485602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63654"
                           xFract="0.31815357"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.53636"
                           zFract="0.24954019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9354"
                           xFract="0.31812754"
                           y3="2.86237"
                           yFract="0.31909626"
                           z3="5.68112"
                           zFract="0.24884085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20632"
                           xFract="0.14333923"
                           y3="1.25936"
                           yFract="0.14039312"
                           z3="7.61938"
                           zFract="0.35078101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49411"
                           xFract="0.14363584"
                           y3="3.49571"
                           yFract="0.38970083"
                           z3="7.82957"
                           zFract="0.3532405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81281"
                           xFract="0.39830804"
                           y3="1.20509"
                           yFract="0.13434312"
                           z3="7.73285"
                           zFract="0.34870066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11272"
                           xFract="0.39705187"
                           y3="3.4905"
                           yFract="0.38912002"
                           z3="7.99025"
                           zFract="0.35326917"/>
                     <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="3.6396"
                           xFract="0.06932124"
                           y3="5.08722"
                           yFract="0.56712195"
                           z3="5.76284"
                           zFract="0.25271722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92884"
                           xFract="0.07048659"
                           y3="7.31045"
                           yFract="0.81496705"
                           z3="5.81035"
                           zFract="0.24752414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21284"
                           xFract="0.31816501"
                           y3="5.08537"
                           yFract="0.56691571"
                           z3="5.92205"
                           zFract="0.25280188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51562"
                           xFract="0.31879223"
                           y3="7.34186"
                           yFract="0.81846863"
                           z3="5.94646"
                           zFract="0.24642503"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79184"
                           xFract="0.14032975"
                           y3="5.81424"
                           yFract="0.64816995"
                           z3="8.10482"
                           zFract="0.35860161"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09316"
                           xFract="0.14255674"
                           y3="8.03938"
                           yFract="0.89622797"
                           z3="7.98082"
                           zFract="0.34528386"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40367"
                           xFract="0.39477132"
                           y3="5.77876"
                           yFract="0.64421465"
                           z3="8.11003"
                           zFract="0.35137005"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67434"
                           xFract="0.39475911"
                           y3="7.99087"
                           yFract="0.89082009"
                           z3="8.17961"
                           zFract="0.34728972"/>
                     <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="6.24271"
                           xFract="0.57008777"
                           y3="0.60076"
                           yFract="0.06697257"
                           z3="5.6954"
                           zFract="0.24951903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49477"
                           xFract="0.56478262"
                           y3="2.87579"
                           yFract="0.32059231"
                           z3="5.8318"
                           zFract="0.24853785"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82716"
                           xFract="0.81881513"
                           y3="0.62052"
                           yFract="0.06917541"
                           z3="5.85736"
                           zFract="0.24966491"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11193"
                           xFract="0.8182334"
                           y3="2.86743"
                           yFract="0.31966034"
                           z3="5.95246"
                           zFract="0.24668903"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41503"
                           xFract="0.64707664"
                           y3="1.25504"
                           yFract="0.13991153"
                           z3="7.93669"
                           zFract="0.35071947"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68801"
                           xFract="0.64383924"
                           y3="3.52925"
                           yFract="0.39343986"
                           z3="8.0153"
                           zFract="0.34695452"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98096"
                           xFract="0.89315026"
                           y3="1.29035"
                           yFract="0.14384788"
                           z3="8.11744"
                           zFract="0.35177876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27545"
                           xFract="0.89395681"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="8.17451"
                           zFract="0.34699523"/>
                     <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="8.81061"
                           xFract="0.56852868"
                           y3="5.09885"
                           yFract="0.56841846"
                           z3="6.0354"
                           zFract="0.25062788"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1014"
                           xFract="0.56845391"
                           y3="7.34711"
                           yFract="0.81905389"
                           z3="6.12261"
                           zFract="0.24726036"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39363"
                           xFract="0.81816901"
                           y3="5.09968"
                           yFract="0.56851099"
                           z3="6.19435"
                           zFract="0.25066758"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68922"
                           xFract="0.81885365"
                           y3="7.34262"
                           yFract="0.81855335"
                           z3="6.26476"
                           zFract="0.24650299"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97048"
                           xFract="0.64424688"
                           y3="5.75434"
                           yFract="0.64149231"
                           z3="8.29612"
                           zFract="0.35277834"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26934"
                           xFract="0.64557303"
                           y3="7.99142"
                           yFract="0.8908814"
                           z3="8.33885"
                           zFract="0.34730899"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54084"
                           xFract="0.89136956"
                           y3="5.77847"
                           yFract="0.64418232"
                           z3="8.42835"
                           zFract="0.35155582"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85825"
                           xFract="0.89329603"
                           y3="8.03703"
                           yFract="0.89596599"
                           z3="8.45773"
                           zFract="0.34536763"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.46202"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.05367"
                           xFract="0.06741712"
                           y3="0.62011"
                           yFract="0.0691297"
                           z3="5.38087"
                           zFract="0.24962979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37792"
                           xFract="0.07008196"
                           y3="2.87728"
                           yFract="0.32075842"
                           z3="5.51872"
                           zFract="0.2485385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63615"
                           xFract="0.31812698"
                           y3="0.60074"
                           yFract="0.06697034"
                           z3="5.53604"
                           zFract="0.24952656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93529"
                           xFract="0.31812801"
                           y3="2.86217"
                           yFract="0.31907396"
                           z3="5.68102"
                           zFract="0.24883679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20559"
                           xFract="0.14331198"
                           y3="1.25858"
                           yFract="0.14030617"
                           z3="7.6188"
                           zFract="0.35075708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49304"
                           xFract="0.14358017"
                           y3="3.49485"
                           yFract="0.38960496"
                           z3="7.82916"
                           zFract="0.35322569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81342"
                           xFract="0.39836589"
                           y3="1.20511"
                           yFract="0.13434535"
                           z3="7.73312"
                           zFract="0.34871159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11221"
                           xFract="0.39696647"
                           y3="3.49115"
                           yFract="0.38919249"
                           z3="7.99069"
                           zFract="0.3532903"/>
                     <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="3.63953"
                           xFract="0.06933002"
                           y3="5.08694"
                           yFract="0.56709074"
                           z3="5.76243"
                           zFract="0.25269856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92896"
                           xFract="0.0705315"
                           y3="7.30985"
                           yFract="0.81490016"
                           z3="5.81023"
                           zFract="0.24751914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21295"
                           xFract="0.31818287"
                           y3="5.08524"
                           yFract="0.56690122"
                           z3="5.92188"
                           zFract="0.25279376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51588"
                           xFract="0.31882681"
                           y3="7.34169"
                           yFract="0.81844967"
                           z3="5.94665"
                           zFract="0.24643352"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79128"
                           xFract="0.14032726"
                           y3="5.81331"
                           yFract="0.64806627"
                           z3="8.10489"
                           zFract="0.35860808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09325"
                           xFract="0.14262097"
                           y3="8.03838"
                           yFract="0.89611649"
                           z3="7.98107"
                           zFract="0.34529705"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40442"
                           xFract="0.3948727"
                           y3="5.77824"
                           yFract="0.64415668"
                           z3="8.11031"
                           zFract="0.35138195"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67466"
                           xFract="0.39478671"
                           y3="7.99093"
                           yFract="0.89082678"
                           z3="8.17977"
                           zFract="0.34729624"/>
                     <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="6.24328"
                           xFract="0.57015287"
                           y3="0.60058"
                           yFract="0.0669525"
                           z3="5.69544"
                           zFract="0.24951957"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49443"
                           xFract="0.56475364"
                           y3="2.87572"
                           yFract="0.32058451"
                           z3="5.8317"
                           zFract="0.24853423"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82668"
                           xFract="0.81879649"
                           y3="0.62002"
                           yFract="0.06911967"
                           z3="5.85739"
                           zFract="0.24966855"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11162"
                           xFract="0.81823065"
                           y3="2.86694"
                           yFract="0.31960572"
                           z3="5.95238"
                           zFract="0.24668697"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41518"
                           xFract="0.64706948"
                           y3="1.25543"
                           yFract="0.13995501"
                           z3="7.9370"
                           zFract="0.350733"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68788"
                           xFract="0.6438239"
                           y3="3.5293"
                           yFract="0.39344544"
                           z3="8.01584"
                           zFract="0.34698027"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98118"
                           xFract="0.89324982"
                           y3="1.28894"
                           yFract="0.14369069"
                           z3="8.11744"
                           zFract="0.35178048"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27502"
                           xFract="0.8939319"
                           y3="3.52888"
                           yFract="0.39339862"
                           z3="8.17384"
                           zFract="0.34696538"/>
                     <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="8.81104"
                           xFract="0.56859357"
                           y3="5.09843"
                           yFract="0.56837164"
                           z3="6.03562"
                           zFract="0.25063771"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10167"
                           xFract="0.56851555"
                           y3="7.34647"
                           yFract="0.81898255"
                           z3="6.1230"
                           zFract="0.24727904"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39314"
                           xFract="0.81815274"
                           y3="5.09912"
                           yFract="0.56844856"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a64 a72" order="S"/>
                  </bondArray>
                  <formula concise="H8ClCu64">
                     <atomArray count="8 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.05345"
                           xFract="0.06738863"
                           y3="0.62024"
                           yFract="0.06914419"
                           z3="5.38067"
                           zFract="0.24962077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37735"
                           xFract="0.07005963"
                           y3="2.87669"
                           yFract="0.32069265"
                           z3="5.51829"
                           zFract="0.24852085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63617"
                           xFract="0.31815223"
                           y3="0.60032"
                           yFract="0.06692352"
                           z3="5.53603"
                           zFract="0.24952673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93518"
                           xFract="0.31811294"
                           y3="2.86225"
                           yFract="0.31908288"
                           z3="5.68087"
                           zFract="0.2488299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20543"
                           xFract="0.14335815"
                           y3="1.25747"
                           yFract="0.14018243"
                           z3="7.61938"
                           zFract="0.35078674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49231"
                           xFract="0.14356846"
                           y3="3.49379"
                           yFract="0.38948679"
                           z3="7.82981"
                           zFract="0.35326022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81299"
                           xFract="0.3983582"
                           y3="1.2045"
                           yFract="0.13427734"
                           z3="7.73334"
                           zFract="0.34872423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11155"
                           xFract="0.39690767"
                           y3="3.49106"
                           yFract="0.38918245"
                           z3="7.99089"
                           zFract="0.35330178"/>
                     <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="3.63911"
                           xFract="0.06929775"
                           y3="5.08679"
                           yFract="0.56707401"
                           z3="5.76346"
                           zFract="0.25274858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92897"
                           xFract="0.07051248"
                           y3="7.31021"
                           yFract="0.81494029"
                           z3="5.81034"
                           zFract="0.24752369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21347"
                           xFract="0.31822647"
                           y3="5.08536"
                           yFract="0.5669146"
                           z3="5.9225"
                           zFract="0.2528213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51583"
                           xFract="0.31881642"
                           y3="7.34179"
                           yFract="0.81846082"
                           z3="5.94771"
                           zFract="0.24648347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79122"
                           xFract="0.14036089"
                           y3="5.8126"
                           yFract="0.64798712"
                           z3="8.10529"
                           zFract="0.3586283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09339"
                           xFract="0.14266949"
                           y3="8.03775"
                           yFract="0.89604626"
                           z3="7.98187"
                           zFract="0.34533542"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40417"
                           xFract="0.39483298"
                           y3="5.77852"
                           yFract="0.64418789"
                           z3="8.11077"
                           zFract="0.3514039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67473"
                           xFract="0.39479015"
                           y3="7.99099"
                           yFract="0.89083347"
                           z3="8.17967"
                           zFract="0.34729122"/>
                     <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="6.24315"
                           xFract="0.57015418"
                           y3="0.60033"
                           yFract="0.06692463"
                           z3="5.69538"
                           zFract="0.24951753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49524"
                           xFract="0.56484693"
                           y3="2.87545"
                           yFract="0.32055441"
                           z3="5.83177"
                           zFract="0.24853564"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82667"
                           xFract="0.81879331"
                           y3="0.62006"
                           yFract="0.06912413"
                           z3="5.85701"
                           zFract="0.24965059"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11159"
                           xFract="0.81827051"
                           y3="2.86617"
                           yFract="0.31951988"
                           z3="5.95227"
                           zFract="0.24668316"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41564"
                           xFract="0.64713449"
                           y3="1.25506"
                           yFract="0.13991376"
                           z3="7.93785"
                           zFract="0.35077237"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68859"
                           xFract="0.64395195"
                           y3="3.52823"
                           yFract="0.39332615"
                           z3="8.01601"
                           zFract="0.34698802"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98091"
                           xFract="0.89324705"
                           y3="1.28852"
                           yFract="0.14364387"
                           z3="8.11755"
                           zFract="0.35178715"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27396"
                           xFract="0.89386331"
                           y3="3.52827"
                           yFract="0.39333061"
                           z3="8.1741"
                           zFract="0.34698172"/>
                     <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"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.81072"
                           xFract="0.56858429"
                           y3="5.09804"
                           yFract="0.56832816"
                           z3="6.03557"
                           zFract="0.25063693"/>
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                           x3="10.10151"
                           xFract="0.56853451"
                           y3="7.34585"
                           yFract="0.81891343"
                           z3="6.12303"
                           zFract="0.24728195"/>
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                           x3="11.39286"
                           xFract="0.81816066"
                           y3="5.09849"
                           yFract="0.56837833"
                           z3="6.19375"
                           zFract="0.2506435"/>
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                           id="a60"
                           x3="12.68931"
                           xFract="0.81887124"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.26499"
                           zFract="0.24651384"/>
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                           x3="9.97055"
                           xFract="0.64427863"
                           y3="5.75389"
                           yFract="0.64144215"
                           z3="8.29585"
                           zFract="0.35276616"/>
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                           y3="7.99044"
                           yFract="0.89077215"
                           z3="8.33931"
                           zFract="0.34732984"/>
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                           xFract="0.89133044"
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                           yFract="0.64419681"
                           z3="8.42714"
                           zFract="0.35149951"/>
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                           xFract="0.89330144"
                           y3="8.03648"
                           yFract="0.89590468"
                           z3="8.45799"
                           zFract="0.34538156"/>
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                           yFract="0.20172481"
                           z3="8.56596"
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                           y3="6.62816"
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                           y3="4.14121"
                           yFract="0.461661"
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                            dictRef="cc:freeEnergy"
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                            units="nonsi:electronvolt">-117.26370615</array>
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                            units="nonsi:electronvolt">-117.23998388</array>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a64 a72" order="S"/>
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               <formula concise="H8ClCu64">
                  <atomArray count="8 1 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
