<?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">
         <dummy/>
         <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">2025-08-19T11:49:46.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-1.30521292"
                        xFract="0.168434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.94935742"
                        xFract="0.168434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-2.59834492"
                        xFract="0.418434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-3.24248942"
                        xFract="0.418434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.886392"
                        xFract="0.2434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-2.5305365"
                        xFract="0.2434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-3.179524"
                        xFract="0.4934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-3.8236685"
                        xFract="0.4934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.52938375"
                        xFract="0.0680843"
                        y3="-0.3084844"
                        yFract="0.06877952"
                        z3="5.2376634"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17760597"
                        xFract="0.06799411"
                        y3="-1.43767467"
                        yFract="0.32054319"
                        z3="5.15777585"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.83110523"
                        xFract="0.31971065"
                        y3="-0.30879275"
                        yFract="0.06884827"
                        z3="5.15791259"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.4719939"
                        xFract="0.31881113"
                        y3="-1.4325045"
                        yFract="0.31939045"
                        z3="5.05569698"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.11960267"
                        xFract="0.14409869"
                        y3="-0.65146404"
                        yFract="0.14525008"
                        z3="7.19952695"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75350535"
                        xFract="0.14177936"
                        y3="-1.77579899"
                        yFract="0.39593121"
                        z3="7.20738858"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.41045156"
                        xFract="0.39461734"
                        y3="-0.64281987"
                        yFract="0.14332278"
                        z3="7.20886821"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.06118611"
                        xFract="0.39459792"
                        y3="-1.7757462"
                        yFract="0.39591944"
                        z3="7.1274566"
                        zFract="0.34785544"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.59350192"
                        xFract="0.168434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-3.23764642"
                        xFract="0.168434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-3.88663392"
                        xFract="0.418434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-4.53077842"
                        xFract="0.418434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-3.174681"
                        xFract="0.2434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.8188255"
                        xFract="0.2434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-4.467813"
                        xFract="0.4934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-5.1119575"
                        xFract="0.4934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-1.81767275"
                        xFract="0.0680843"
                        y3="-2.5510444"
                        yFract="0.56877952"
                        z3="5.0793864"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46589497"
                        xFract="0.06799411"
                        y3="-3.68023467"
                        yFract="0.82054319"
                        z3="4.99949885"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11939423"
                        xFract="0.31971065"
                        y3="-2.55135275"
                        yFract="0.56884827"
                        z3="4.99963559"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.7602829"
                        xFract="0.31881113"
                        y3="-3.6750645"
                        yFract="0.81939045"
                        z3="4.89741998"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.40789167"
                        xFract="0.14409869"
                        y3="-2.89402404"
                        yFract="0.64525008"
                        z3="7.04124995"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04179435"
                        xFract="0.14177936"
                        y3="-4.01835899"
                        yFract="0.89593121"
                        z3="7.04911158"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69874056"
                        xFract="0.39461734"
                        y3="-2.88537987"
                        yFract="0.64332278"
                        z3="7.05059121"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.34947511"
                        xFract="0.39459792"
                        y3="-4.0183062"
                        yFract="0.89591944"
                        z3="6.9691796"
                        zFract="0.34785544"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-3.89147692"
                        xFract="0.668434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-4.53562142"
                        xFract="0.668434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-5.18460892"
                        xFract="0.918434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.82875342"
                        xFract="0.918434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-4.472656"
                        xFract="0.7434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-5.1168005"
                        xFract="0.7434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-5.765788"
                        xFract="0.9934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-6.4099325"
                        xFract="0.9934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.11564775"
                        xFract="0.5680843"
                        y3="-0.3084844"
                        yFract="0.06877952"
                        z3="5.0793864"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.76386997"
                        xFract="0.56799411"
                        y3="-1.43767467"
                        yFract="0.32054319"
                        z3="4.99949885"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.41736923"
                        xFract="0.81971065"
                        y3="-0.30879275"
                        yFract="0.06884827"
                        z3="4.99963559"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.0582579"
                        xFract="0.81881113"
                        y3="-1.4325045"
                        yFract="0.31939045"
                        z3="4.89741998"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.70586667"
                        xFract="0.64409869"
                        y3="-0.65146404"
                        yFract="0.14525008"
                        z3="7.04124995"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.33976935"
                        xFract="0.64177936"
                        y3="-1.77579899"
                        yFract="0.39593121"
                        z3="7.04911158"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.99671556"
                        xFract="0.89461734"
                        y3="-0.64281987"
                        yFract="0.14332278"
                        z3="7.05059121"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.64745011"
                        xFract="0.89459792"
                        y3="-1.7757462"
                        yFract="0.39591944"
                        z3="6.9691796"
                        zFract="0.34785544"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-5.17976592"
                        xFract="0.668434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-5.82391042"
                        xFract="0.668434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-6.47289792"
                        xFract="0.918434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-7.11704242"
                        xFract="0.918434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-5.760945"
                        xFract="0.7434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-6.4050895"
                        xFract="0.7434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-7.054077"
                        xFract="0.9934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-7.6982215"
                        xFract="0.9934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-4.40393675"
                        xFract="0.5680843"
                        y3="-2.5510444"
                        yFract="0.56877952"
                        z3="4.9211094"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.05215897"
                        xFract="0.56799411"
                        y3="-3.68023467"
                        yFract="0.82054319"
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                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.70565823"
                        xFract="0.81971065"
                        y3="-2.55135275"
                        yFract="0.56884827"
                        z3="4.84135859"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.3465469"
                        xFract="0.81881113"
                        y3="-3.6750645"
                        yFract="0.81939045"
                        z3="4.73914298"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.99415567"
                        xFract="0.64409869"
                        y3="-2.89402404"
                        yFract="0.64525008"
                        z3="6.88297295"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.62805835"
                        xFract="0.64177936"
                        y3="-4.01835899"
                        yFract="0.89593121"
                        z3="6.89083458"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.28500456"
                        xFract="0.89461734"
                        y3="-2.88537987"
                        yFract="0.64332278"
                        z3="6.89231421"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.93573911"
                        xFract="0.89459792"
                        y3="-4.0183062"
                        yFract="0.89591944"
                        z3="6.8109026"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
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                        x3="-2.34739703"
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                        y3="-1.37030956"
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                        x3="-4.93366103"
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                        y3="-1.37030956"
                        yFract="0.3055235"
                        z3="8.93414303"
                        zFract="0.43776589"/>
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                        x3="-6.22195003"
                        xFract="0.80163044"
                        y3="-3.61286956"
                        yFract="0.8055235"
                        z3="8.77586603"
                        zFract="0.43776589"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Cl4Cu64">
                  <atomArray count="4 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.755999999997</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">732.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61697"
                           yFract="0.06877965"
                           z3="5.36764"
                           zFract="0.24899653"/>
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                           id="a10"
                           x3="2.35521"
                           xFract="0.06799389"
                           y3="2.87535"
                           yFract="0.32054326"
                           z3="5.52675"
                           zFract="0.24898586"/>
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                           id="a11"
                           x3="3.66221"
                           xFract="0.31971036"
                           y3="0.61759"
                           yFract="0.06884877"
                           z3="5.52691"
                           zFract="0.24899275"/>
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                           id="a12"
                           x3="4.94399"
                           xFract="0.31881129"
                           y3="2.86501"
                           yFract="0.31939056"
                           z3="5.66177"
                           zFract="0.24789931"/>
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                           id="a13"
                           x3="2.23921"
                           xFract="0.14409903"
                           y3="1.30293"
                           yFract="0.14525029"
                           z3="7.47431"
                           zFract="0.34377335"/>
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                           id="a14"
                           x3="3.50701"
                           xFract="0.14177918"
                           y3="3.5516"
                           yFract="0.39593144"
                           z3="7.71803"
                           zFract="0.34785087"/>
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                           id="a15"
                           x3="4.8209"
                           xFract="0.39461702"
                           y3="1.28564"
                           yFract="0.14332281"
                           z3="7.71973"
                           zFract="0.34792418"/>
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                           id="a16"
                           x3="6.12237"
                           xFract="0.39459784"
                           y3="3.55149"
                           yFract="0.39591917"
                           z3="7.87818"
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" 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="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <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="1.05863"
                           xFract="0.06807594"
                           y3="0.61688"
                           yFract="0.06876962"
                           z3="5.36784"
                           zFract="0.24900651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3552"
                           xFract="0.06799014"
                           y3="2.8754"
                           yFract="0.32054884"
                           z3="5.52694"
                           zFract="0.24899476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66226"
                           xFract="0.31971963"
                           y3="0.61751"
                           yFract="0.06883985"
                           z3="5.52711"
                           zFract="0.24900217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94388"
                           xFract="0.31880121"
                           y3="2.8650"
                           yFract="0.31938945"
                           z3="5.66185"
                           zFract="0.24790342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23916"
                           xFract="0.14409309"
                           y3="1.30295"
                           yFract="0.14525252"
                           z3="7.47442"
                           zFract="0.34377865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50692"
                           xFract="0.1417677"
                           y3="3.55165"
                           yFract="0.39593701"
                           z3="7.71809"
                           zFract="0.34785388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82085"
                           xFract="0.39461719"
                           y3="1.28555"
                           yFract="0.14331278"
                           z3="7.71979"
                           zFract="0.34792731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12244"
                           xFract="0.39460238"
                           y3="3.55153"
                           yFract="0.39592363"
                           z3="7.87828"
                           zFract="0.34785985"/>
                     <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="3.63521"
                           xFract="0.06807613"
                           y3="5.1020"
                           yFract="0.56876962"
                           z3="5.6844"
                           zFract="0.24900679"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93178"
                           xFract="0.06799034"
                           y3="7.36052"
                           yFract="0.82054884"
                           z3="5.8435"
                           zFract="0.24899504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23884"
                           xFract="0.31971983"
                           y3="5.10263"
                           yFract="0.56883985"
                           z3="5.84366"
                           zFract="0.24900197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52046"
                           xFract="0.3188014"
                           y3="7.35012"
                           yFract="0.81938945"
                           z3="5.97841"
                           zFract="0.24790369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81573"
                           xFract="0.14409232"
                           y3="5.78807"
                           yFract="0.64525252"
                           z3="7.79097"
                           zFract="0.34377848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0835"
                           xFract="0.1417679"
                           y3="8.03677"
                           yFract="0.89593701"
                           z3="8.03464"
                           zFract="0.34785368"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39743"
                           xFract="0.39461738"
                           y3="5.77067"
                           yFract="0.64331278"
                           z3="8.03634"
                           zFract="0.34792711"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69902"
                           xFract="0.39460258"
                           y3="8.03665"
                           yFract="0.89592363"
                           z3="8.19483"
                           zFract="0.34785966"/>
                     <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="6.23116"
                           xFract="0.56807613"
                           y3="0.61688"
                           yFract="0.06876962"
                           z3="5.6844"
                           zFract="0.24900679"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52773"
                           xFract="0.56799034"
                           y3="2.8754"
                           yFract="0.32054884"
                           z3="5.8435"
                           zFract="0.24899504"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83479"
                           xFract="0.81971983"
                           y3="0.61751"
                           yFract="0.06883985"
                           z3="5.84366"
                           zFract="0.24900197"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11641"
                           xFract="0.8188014"
                           y3="2.8650"
                           yFract="0.31938945"
                           z3="5.97841"
                           zFract="0.24790369"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41168"
                           xFract="0.64409232"
                           y3="1.30295"
                           yFract="0.14525252"
                           z3="7.79097"
                           zFract="0.34377848"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67945"
                           xFract="0.6417679"
                           y3="3.55165"
                           yFract="0.39593701"
                           z3="8.03464"
                           zFract="0.34785368"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99338"
                           xFract="0.89461738"
                           y3="1.28555"
                           yFract="0.14331278"
                           z3="8.03634"
                           zFract="0.34792711"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29497"
                           xFract="0.89460258"
                           y3="3.55153"
                           yFract="0.39592363"
                           z3="8.19483"
                           zFract="0.34785966"/>
                     <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="8.80774"
                           xFract="0.56807633"
                           y3="5.1020"
                           yFract="0.56876962"
                           z3="6.00095"
                           zFract="0.24900659"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1043"
                           xFract="0.56798956"
                           y3="7.36052"
                           yFract="0.82054884"
                           z3="6.16005"
                           zFract="0.24899488"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41137"
                           xFract="0.81972002"
                           y3="5.10263"
                           yFract="0.56883985"
                           z3="6.16022"
                           zFract="0.24900225"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69298"
                           xFract="0.81880063"
                           y3="7.35012"
                           yFract="0.81938945"
                           z3="6.29496"
                           zFract="0.24790353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98826"
                           xFract="0.64409251"
                           y3="5.78807"
                           yFract="0.64525252"
                           z3="8.10753"
                           zFract="0.34377876"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25603"
                           xFract="0.64176809"
                           y3="8.03677"
                           yFract="0.89593701"
                           z3="8.3512"
                           zFract="0.34785396"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56995"
                           xFract="0.89461661"
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                  <formula concise="Cl4Cu64">
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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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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="0.61728"
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                           z3="5.5277"
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                           yFract="0.39595262"
                           z3="7.71826"
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                           yFract="0.39593589"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05743"
                           xFract="0.06800215"
                           y3="0.61612"
                           yFract="0.0686849"
                           z3="5.3697"
                           zFract="0.24909894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35507"
                           xFract="0.06795481"
                           y3="2.87581"
                           yFract="0.32059454"
                           z3="5.52864"
                           zFract="0.24907461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66274"
                           xFract="0.3198049"
                           y3="0.61681"
                           yFract="0.06876182"
                           z3="5.52887"
                           zFract="0.24908493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9429"
                           xFract="0.31871203"
                           y3="2.8649"
                           yFract="0.3193783"
                           z3="5.66257"
                           zFract="0.24794036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23871"
                           xFract="0.14403626"
                           y3="1.30319"
                           yFract="0.14527928"
                           z3="7.4754"
                           zFract="0.34382575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50612"
                           xFract="0.14166594"
                           y3="3.55209"
                           yFract="0.39598606"
                           z3="7.71859"
                           zFract="0.34787902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82036"
                           xFract="0.39461369"
                           y3="1.28476"
                           yFract="0.14322471"
                           z3="7.72034"
                           zFract="0.34795597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12304"
                           xFract="0.3946415"
                           y3="3.55187"
                           yFract="0.39596154"
                           z3="7.87915"
                           zFract="0.34789858"/>
                     <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="3.63401"
                           xFract="0.06800234"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.68625"
                           zFract="0.24909875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93165"
                           xFract="0.067955"
                           y3="7.36093"
                           yFract="0.82059454"
                           z3="5.84519"
                           zFract="0.24907441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23932"
                           xFract="0.3198051"
                           y3="5.10193"
                           yFract="0.56876182"
                           z3="5.84543"
                           zFract="0.24908521"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51948"
                           xFract="0.31871222"
                           y3="7.35002"
                           yFract="0.8193783"
                           z3="5.97912"
                           zFract="0.24794017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81529"
                           xFract="0.14403646"
                           y3="5.78831"
                           yFract="0.64527928"
                           z3="7.79195"
                           zFract="0.34382556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0827"
                           xFract="0.14166613"
                           y3="8.03721"
                           yFract="0.89598606"
                           z3="8.03515"
                           zFract="0.3478793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39694"
                           xFract="0.39461389"
                           y3="5.76988"
                           yFract="0.64322471"
                           z3="8.0369"
                           zFract="0.34795625"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69962"
                           xFract="0.3946417"
                           y3="8.03699"
                           yFract="0.89596154"
                           z3="8.19571"
                           zFract="0.34789885"/>
                     <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="6.22996"
                           xFract="0.56800234"
                           y3="0.61612"
                           yFract="0.0686849"
                           z3="5.68625"
                           zFract="0.24909875"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5276"
                           xFract="0.567955"
                           y3="2.87581"
                           yFract="0.32059454"
                           z3="5.84519"
                           zFract="0.24907441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83527"
                           xFract="0.8198051"
                           y3="0.61681"
                           yFract="0.06876182"
                           z3="5.84543"
                           zFract="0.24908521"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11543"
                           xFract="0.81871222"
                           y3="2.8649"
                           yFract="0.3193783"
                           z3="5.97912"
                           zFract="0.24794017"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41124"
                           xFract="0.64403646"
                           y3="1.30319"
                           yFract="0.14527928"
                           z3="7.79195"
                           zFract="0.34382556"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67865"
                           xFract="0.64166613"
                           y3="3.55209"
                           yFract="0.39598606"
                           z3="8.03515"
                           zFract="0.3478793"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99289"
                           xFract="0.89461389"
                           y3="1.28476"
                           yFract="0.14322471"
                           z3="8.0369"
                           zFract="0.34795625"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29557"
                           xFract="0.8946417"
                           y3="3.55187"
                           yFract="0.39596154"
                           z3="8.19571"
                           zFract="0.34789885"/>
                     <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="8.80654"
                           xFract="0.56800253"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="6.00281"
                           zFract="0.24909902"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10418"
                           xFract="0.5679552"
                           y3="7.36093"
                           yFract="0.82059454"
                           z3="6.16175"
                           zFract="0.24907469"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41185"
                           xFract="0.81980529"
                           y3="5.10193"
                           yFract="0.56876182"
                           z3="6.16198"
                           zFract="0.24908502"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6920"
                           xFract="0.81871145"
                           y3="7.35002"
                           yFract="0.8193783"
                           z3="6.29568"
                           zFract="0.24794047"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98782"
                           xFract="0.64403665"
                           y3="5.78831"
                           yFract="0.64527928"
                           z3="8.10851"
                           zFract="0.34382584"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25523"
                           xFract="0.64166632"
                           y3="8.03721"
                           yFract="0.89598606"
                           z3="8.3517"
                           zFract="0.34787911"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56946"
                           xFract="0.89461311"
                           y3="5.76988"
                           yFract="0.64322471"
                           z3="8.35345"
                           zFract="0.34795608"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87214"
                           xFract="0.89464092"
                           y3="8.03699"
                           yFract="0.89596154"
                           z3="8.51226"
                           zFract="0.34789869"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69481"
                           xFract="0.30168969"
                           y3="2.73958"
                           yFract="0.30540766"
                           z3="9.67023"
                           zFract="0.43782505"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27139"
                           xFract="0.30168988"
                           y3="7.2247"
                           yFract="0.80540766"
                           z3="9.98679"
                           zFract="0.43782533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86734"
                           xFract="0.80168988"
                           y3="2.73958"
                           yFract="0.30540766"
                           z3="9.98679"
                           zFract="0.43782533"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44391"
                           xFract="0.80168911"
                           y3="7.2247"
                           yFract="0.80540766"
                           z3="10.30334"
                           zFract="0.43782516"/>
                  </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"/>
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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"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
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                           yFract="0.49343384"
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                           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"
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                           y3="0.61511"
                           yFract="0.0685723"
                           z3="5.37217"
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                           y3="2.87637"
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                           z3="5.5309"
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                           yFract="0.06865814"
                           z3="5.53122"
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                           xFract="0.31859262"
                           y3="2.86477"
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                           z3="5.66353"
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                           z3="7.4767"
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                           yFract="0.39605183"
                           z3="7.71926"
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                           yFract="0.14310765"
                           z3="7.72108"
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                           y3="3.55231"
                           yFract="0.39601059"
                           z3="7.88032"
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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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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05562"
                           xFract="0.06788549"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.37262"
                           zFract="0.24924359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.06789876"
                           y3="2.87621"
                           yFract="0.32063914"
                           z3="5.53129"
                           zFract="0.2491999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66324"
                           xFract="0.31991487"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.53169"
                           zFract="0.24921831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94136"
                           xFract="0.31857316"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.66379"
                           zFract="0.24800263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23795"
                           xFract="0.14394225"
                           y3="1.30356"
                           yFract="0.14532053"
                           z3="7.47723"
                           zFract="0.34391361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50508"
                           xFract="0.14153431"
                           y3="3.55265"
                           yFract="0.39604849"
                           z3="7.71983"
                           zFract="0.34793955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81946"
                           xFract="0.39458222"
                           y3="1.28376"
                           yFract="0.14311323"
                           z3="7.72163"
                           zFract="0.34802106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12363"
                           xFract="0.39467743"
                           y3="3.55225"
                           yFract="0.3960039"
                           z3="7.88088"
                           zFract="0.34797781"/>
                     <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="3.6322"
                           xFract="0.06788569"
                           y3="5.10019"
                           yFract="0.56856784"
                           z3="5.68917"
                           zFract="0.2492434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9313"
                           xFract="0.06789896"
                           y3="7.36133"
                           yFract="0.82063914"
                           z3="5.84785"
                           zFract="0.24920017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23982"
                           xFract="0.31991507"
                           y3="5.10082"
                           yFract="0.56863807"
                           z3="5.84825"
                           zFract="0.24921858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51794"
                           xFract="0.31857336"
                           y3="7.34984"
                           yFract="0.81935823"
                           z3="5.98035"
                           zFract="0.2480029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81453"
                           xFract="0.14394245"
                           y3="5.78868"
                           yFract="0.64532053"
                           z3="7.79378"
                           zFract="0.34391342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08166"
                           xFract="0.1415345"
                           y3="8.03777"
                           yFract="0.89604849"
                           z3="8.03638"
                           zFract="0.34793936"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39603"
                           xFract="0.39458145"
                           y3="5.76888"
                           yFract="0.64311323"
                           z3="8.03818"
                           zFract="0.3480209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70021"
                           xFract="0.39467763"
                           y3="8.03737"
                           yFract="0.8960039"
                           z3="8.19743"
                           zFract="0.34797761"/>
                     <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="6.22815"
                           xFract="0.56788569"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.68917"
                           zFract="0.2492434"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52725"
                           xFract="0.56789896"
                           y3="2.87621"
                           yFract="0.32063914"
                           z3="5.84785"
                           zFract="0.24920017"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83577"
                           xFract="0.81991507"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.84825"
                           zFract="0.24921858"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11389"
                           xFract="0.81857336"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.98035"
                           zFract="0.2480029"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41048"
                           xFract="0.64394245"
                           y3="1.30356"
                           yFract="0.14532053"
                           z3="7.79378"
                           zFract="0.34391342"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67761"
                           xFract="0.6415345"
                           y3="3.55265"
                           yFract="0.39604849"
                           z3="8.03638"
                           zFract="0.34793936"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99198"
                           xFract="0.89458145"
                           y3="1.28376"
                           yFract="0.14311323"
                           z3="8.03818"
                           zFract="0.3480209"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29616"
                           xFract="0.89467763"
                           y3="3.55225"
                           yFract="0.3960039"
                           z3="8.19743"
                           zFract="0.34797761"/>
                     <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="8.80473"
                           xFract="0.56788588"
                           y3="5.10019"
                           yFract="0.56856784"
                           z3="6.00572"
                           zFract="0.2492432"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10383"
                           xFract="0.56789915"
                           y3="7.36133"
                           yFract="0.82063914"
                           z3="6.1644"
                           zFract="0.24919998"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41234"
                           xFract="0.81991429"
                           y3="5.10082"
                           yFract="0.56863807"
                           z3="6.1648"
                           zFract="0.24921842"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69047"
                           xFract="0.81857355"
                           y3="7.34984"
                           yFract="0.81935823"
                           z3="6.2969"
                           zFract="0.24800271"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98706"
                           xFract="0.64394264"
                           y3="5.78868"
                           yFract="0.64532053"
                           z3="8.11034"
                           zFract="0.34391369"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25419"
                           xFract="0.6415347"
                           y3="8.03777"
                           yFract="0.89604849"
                           z3="8.35294"
                           zFract="0.34793964"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56856"
                           xFract="0.89458164"
                           y3="5.76888"
                           yFract="0.64311323"
                           z3="8.35473"
                           zFract="0.3480207"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87274"
                           xFract="0.89467782"
                           y3="8.03737"
                           yFract="0.8960039"
                           z3="8.51399"
                           zFract="0.34797789"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69479"
                           xFract="0.30178271"
                           y3="2.73787"
                           yFract="0.30521703"
                           z3="9.67201"
                           zFract="0.43791189"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27137"
                           xFract="0.3017829"
                           y3="7.22299"
                           yFract="0.80521703"
                           z3="9.98856"
                           zFract="0.4379117"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86732"
                           xFract="0.8017829"
                           y3="2.73787"
                           yFract="0.30521703"
                           z3="9.98856"
                           zFract="0.4379117"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.4439"
                           xFract="0.8017831"
                           y3="7.22299"
                           yFract="0.80521703"
                           z3="10.30512"
                           zFract="0.43791197"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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="1.05499"
                           xFract="0.0678307"
                           y3="0.61496"
                           yFract="0.06855558"
                           z3="5.37394"
                           zFract="0.24930783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35416"
                           xFract="0.06787184"
                           y3="2.87572"
                           yFract="0.32058451"
                           z3="5.53247"
                           zFract="0.24925797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6628"
                           xFract="0.31990122"
                           y3="0.61518"
                           yFract="0.0685801"
                           z3="5.53309"
                           zFract="0.24928646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94067"
                           xFract="0.31851424"
                           y3="2.86458"
                           yFract="0.31934263"
                           z3="5.6646"
                           zFract="0.24804304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23743"
                           xFract="0.14388477"
                           y3="1.30369"
                           yFract="0.14533502"
                           z3="7.47882"
                           zFract="0.34398986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50518"
                           xFract="0.14154731"
                           y3="3.55259"
                           yFract="0.3960418"
                           z3="7.72153"
                           zFract="0.34801952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81872"
                           xFract="0.39450292"
                           y3="1.2839"
                           yFract="0.14312883"
                           z3="7.72327"
                           zFract="0.34810029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12302"
                           xFract="0.39462846"
                           y3="3.55207"
                           yFract="0.39598383"
                           z3="7.88254"
                           zFract="0.34805814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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"/>
                     <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="3.63157"
                           xFract="0.06783089"
                           y3="5.10008"
                           yFract="0.56855558"
                           z3="5.6905"
                           zFract="0.24930811"/>
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                           id="a26"
                           x3="4.93074"
                           xFract="0.06787204"
                           y3="7.36084"
                           yFract="0.82058451"
                           z3="5.84902"
                           zFract="0.24925777"/>
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                           id="a27"
                           x3="6.23938"
                           xFract="0.31990141"
                           y3="5.1003"
                           yFract="0.5685801"
                           z3="5.84965"
                           zFract="0.24928673"/>
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                           id="a28"
                           x3="7.51725"
                           xFract="0.31851443"
                           y3="7.3497"
                           yFract="0.81934263"
                           z3="5.98115"
                           zFract="0.24804285"/>
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                           id="a29"
                           x3="4.81401"
                           xFract="0.14388496"
                           y3="5.78881"
                           yFract="0.64533502"
                           z3="7.79537"
                           zFract="0.34398967"/>
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                           x3="6.08175"
                           xFract="0.14154653"
                           y3="8.03771"
                           yFract="0.8960418"
                           z3="8.03808"
                           zFract="0.34801936"/>
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                           x3="7.39529"
                           xFract="0.39450215"
                           y3="5.76902"
                           yFract="0.64312883"
                           z3="8.03983"
                           zFract="0.34810059"/>
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                           id="a32"
                           x3="8.6996"
                           xFract="0.39462866"
                           y3="8.03719"
                           yFract="0.89598383"
                           z3="8.19909"
                           zFract="0.34805794"/>
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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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                           x3="9.07124"
                           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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                           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"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.9">
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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="1.05124"
                           xFract="0.06750764"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.3819"
                           zFract="0.24969515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.06771362"
                           y3="2.87279"
                           yFract="0.32025787"
                           z3="5.53951"
                           zFract="0.24960437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66015"
                           xFract="0.31982109"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.54149"
                           zFract="0.24969545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93655"
                           xFract="0.31816374"
                           y3="2.86372"
                           yFract="0.31924675"
                           z3="5.66941"
                           zFract="0.24828316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23432"
                           xFract="0.14354027"
                           y3="1.30448"
                           yFract="0.14542309"
                           z3="7.48833"
                           zFract="0.34444591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50574"
                           xFract="0.14162365"
                           y3="3.55219"
                           yFract="0.39599721"
                           z3="7.7317"
                           zFract="0.34849808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81428"
                           xFract="0.39402708"
                           y3="1.28474"
                           yFract="0.14322248"
                           z3="7.73316"
                           zFract="0.34857801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11936"
                           xFract="0.3943352"
                           y3="3.55098"
                           yFract="0.39586232"
                           z3="7.89251"
                           zFract="0.3485406"/>
                     <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"/>
                     <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="3.62781"
                           xFract="0.06750686"
                           y3="5.09937"
                           yFract="0.56847643"
                           z3="5.69846"
                           zFract="0.24969546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92741"
                           xFract="0.06771285"
                           y3="7.35791"
                           yFract="0.82025787"
                           z3="5.85606"
                           zFract="0.24960421"/>
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                           id="a27"
                           x3="6.23673"
                           xFract="0.31982128"
                           y3="5.09713"
                           yFract="0.56822671"
                           z3="5.85804"
                           zFract="0.24969526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51312"
                           xFract="0.31816296"
                           y3="7.34884"
                           yFract="0.81924675"
                           z3="5.98596"
                           zFract="0.24828299"/>
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                           id="a29"
                           x3="4.8109"
                           xFract="0.14354046"
                           y3="5.7896"
                           yFract="0.64542309"
                           z3="7.80488"
                           zFract="0.34444572"/>
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                           x3="6.08232"
                           xFract="0.14162385"
                           y3="8.03731"
                           yFract="0.89599721"
                           z3="8.04826"
                           zFract="0.34849836"/>
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                           x3="7.39086"
                           xFract="0.39402728"
                           y3="5.76986"
                           yFract="0.64322248"
                           z3="8.04972"
                           zFract="0.34857828"/>
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                           id="a32"
                           x3="8.69594"
                           xFract="0.39433539"
                           y3="8.0361"
                           yFract="0.89586232"
                           z3="8.20906"
                           zFract="0.3485404"/>
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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"
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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"
                           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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                           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"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22376"
                           xFract="0.56750686"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.69846"
                           zFract="0.24969546"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52336"
                           xFract="0.56771285"
                           y3="2.87279"
                           yFract="0.32025787"
                           z3="5.85606"
                           zFract="0.24960421"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83268"
                           xFract="0.81982128"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85804"
                           zFract="0.24969526"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10907"
                           xFract="0.81816296"
                           y3="2.86372"
                           yFract="0.31924675"
                           z3="5.98596"
                           zFract="0.24828299"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40685"
                           xFract="0.64354046"
                           y3="1.30448"
                           yFract="0.14542309"
                           z3="7.80488"
                           zFract="0.34444572"/>
                     <atom elementType="Cu"
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                           x3="8.67827"
                           xFract="0.64162385"
                           y3="3.55219"
                           yFract="0.39599721"
                           z3="8.04826"
                           zFract="0.34849836"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98681"
                           xFract="0.89402728"
                           y3="1.28474"
                           yFract="0.14322248"
                           z3="8.04972"
                           zFract="0.34857828"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29189"
                           xFract="0.89433539"
                           y3="3.55098"
                           yFract="0.39586232"
                           z3="8.20906"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05369"
                           xFract="0.06769338"
                           y3="0.61517"
                           yFract="0.06857899"
                           z3="5.3772"
                           zFract="0.24946494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35204"
                           xFract="0.06779297"
                           y3="2.87345"
                           yFract="0.32033145"
                           z3="5.53546"
                           zFract="0.24940885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6603"
                           xFract="0.3197323"
                           y3="0.61387"
                           yFract="0.06843407"
                           z3="5.53668"
                           zFract="0.24946512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93879"
                           xFract="0.31836638"
                           y3="2.86397"
                           yFract="0.31927462"
                           z3="5.66706"
                           zFract="0.24816547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23566"
                           xFract="0.14371089"
                           y3="1.30374"
                           yFract="0.14534059"
                           z3="7.48442"
                           zFract="0.34425892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50529"
                           xFract="0.14157515"
                           y3="3.55228"
                           yFract="0.39600724"
                           z3="7.72753"
                           zFract="0.34830262"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81633"
                           xFract="0.39425134"
                           y3="1.28427"
                           yFract="0.14317008"
                           z3="7.72899"
                           zFract="0.34837626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12049"
                           xFract="0.39442166"
                           y3="3.55139"
                           yFract="0.39590802"
                           z3="7.88826"
                           zFract="0.34833627"/>
                     <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="3.63027"
                           xFract="0.06769357"
                           y3="5.10029"
                           yFract="0.56857899"
                           z3="5.69376"
                           zFract="0.24946522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92862"
                           xFract="0.06779316"
                           y3="7.35857"
                           yFract="0.82033145"
                           z3="5.85201"
                           zFract="0.24940866"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23688"
                           xFract="0.3197325"
                           y3="5.09899"
                           yFract="0.56843407"
                           z3="5.85323"
                           zFract="0.24946493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51537"
                           xFract="0.31836658"
                           y3="7.34909"
                           yFract="0.81927462"
                           z3="5.98361"
                           zFract="0.24816528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81224"
                           xFract="0.14371109"
                           y3="5.78886"
                           yFract="0.64534059"
                           z3="7.80098"
                           zFract="0.3442592"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08186"
                           xFract="0.14157438"
                           y3="8.0374"
                           yFract="0.89600724"
                           z3="8.04409"
                           zFract="0.34830292"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39291"
                           xFract="0.39425154"
                           y3="5.76939"
                           yFract="0.64317008"
                           z3="8.04554"
                           zFract="0.34837607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69707"
                           xFract="0.39442186"
                           y3="8.03651"
                           yFract="0.89590802"
                           z3="8.20482"
                           zFract="0.34833655"/>
                     <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="6.22622"
                           xFract="0.56769357"
                           y3="0.61517"
                           yFract="0.06857899"
                           z3="5.69376"
                           zFract="0.24946522"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52457"
                           xFract="0.56779316"
                           y3="2.87345"
                           yFract="0.32033145"
                           z3="5.85201"
                           zFract="0.24940866"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83283"
                           xFract="0.8197325"
                           y3="0.61387"
                           yFract="0.06843407"
                           z3="5.85323"
                           zFract="0.24946493"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11132"
                           xFract="0.81836658"
                           y3="2.86397"
                           yFract="0.31927462"
                           z3="5.98361"
                           zFract="0.24816528"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40819"
                           xFract="0.64371109"
                           y3="1.30374"
                           yFract="0.14534059"
                           z3="7.80098"
                           zFract="0.3442592"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67781"
                           xFract="0.64157438"
                           y3="3.55228"
                           yFract="0.39600724"
                           z3="8.04409"
                           zFract="0.34830292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98886"
                           xFract="0.89425154"
                           y3="1.28427"
                           yFract="0.14317008"
                           z3="8.04554"
                           zFract="0.34837607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29302"
                           xFract="0.89442186"
                           y3="3.55139"
                           yFract="0.39590802"
                           z3="8.20482"
                           zFract="0.34833655"/>
                     <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="8.8028"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" 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="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05491"
                           xFract="0.067743"
                           y3="0.6164"
                           yFract="0.06871611"
                           z3="5.37572"
                           zFract="0.24938958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35101"
                           xFract="0.06779169"
                           y3="2.87168"
                           yFract="0.32013413"
                           z3="5.53437"
                           zFract="0.24936339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.31945167"
                           y3="0.61445"
                           yFract="0.06849872"
                           z3="5.53543"
                           zFract="0.24941263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93913"
                           xFract="0.31842146"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="5.66723"
                           zFract="0.24817318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23515"
                           xFract="0.14370269"
                           y3="1.3030"
                           yFract="0.1452581"
                           z3="7.48637"
                           zFract="0.34435357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50491"
                           xFract="0.14155231"
                           y3="3.55203"
                           yFract="0.39597937"
                           z3="7.72962"
                           zFract="0.34840268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81592"
                           xFract="0.39421782"
                           y3="1.28416"
                           yFract="0.14315782"
                           z3="7.73075"
                           zFract="0.34846061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11893"
                           xFract="0.39428808"
                           y3="3.55108"
                           yFract="0.39587347"
                           z3="7.88997"
                           zFract="0.34842191"/>
                     <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="3.63149"
                           xFract="0.0677432"
                           y3="5.10152"
                           yFract="0.56871611"
                           z3="5.69227"
                           zFract="0.24938939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92759"
                           xFract="0.06779189"
                           y3="7.3568"
                           yFract="0.82013413"
                           z3="5.85093"
                           zFract="0.24936367"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23431"
                           xFract="0.31945186"
                           y3="5.09957"
                           yFract="0.56849872"
                           z3="5.85198"
                           zFract="0.24941244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51571"
                           xFract="0.31842165"
                           y3="7.34869"
                           yFract="0.81923003"
                           z3="5.98378"
                           zFract="0.24817298"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81172"
                           xFract="0.14370192"
                           y3="5.78812"
                           yFract="0.6452581"
                           z3="7.80292"
                           zFract="0.34435341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08149"
                           xFract="0.1415525"
                           y3="8.03715"
                           yFract="0.89597937"
                           z3="8.04617"
                           zFract="0.34840248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39249"
                           xFract="0.39421705"
                           y3="5.76928"
                           yFract="0.64315782"
                           z3="8.0473"
                           zFract="0.34846045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69551"
                           xFract="0.39428827"
                           y3="8.0362"
                           yFract="0.89587347"
                           z3="8.20652"
                           zFract="0.34842172"/>
                     <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="6.22744"
                           xFract="0.5677432"
                           y3="0.6164"
                           yFract="0.06871611"
                           z3="5.69227"
                           zFract="0.24938939"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52354"
                           xFract="0.56779189"
                           y3="2.87168"
                           yFract="0.32013413"
                           z3="5.85093"
                           zFract="0.24936367"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83026"
                           xFract="0.81945186"
                           y3="0.61445"
                           yFract="0.06849872"
                           z3="5.85198"
                           zFract="0.24941244"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11166"
                           xFract="0.81842165"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="5.98378"
                           zFract="0.24817298"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40767"
                           xFract="0.64370192"
                           y3="1.3030"
                           yFract="0.1452581"
                           z3="7.80292"
                           zFract="0.34435341"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67744"
                           xFract="0.6415525"
                           y3="3.55203"
                           yFract="0.39597937"
                           z3="8.04617"
                           zFract="0.34840248"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98844"
                           xFract="0.89421705"
                           y3="1.28416"
                           yFract="0.14315782"
                           z3="8.0473"
                           zFract="0.34846045"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29146"
                           xFract="0.89428827"
                           y3="3.55108"
                           yFract="0.39587347"
                           z3="8.20652"
                           zFract="0.34842172"/>
                     <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="8.80402"
                           xFract="0.56774339"
                           y3="5.10152"
                           yFract="0.56871611"
                           z3="6.00883"
                           zFract="0.24938967"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10012"
                           xFract="0.56779208"
                           y3="7.3568"
                           yFract="0.82013413"
                           z3="6.16748"
                           zFract="0.24936347"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40683"
                           xFract="0.81945109"
                           y3="5.09957"
                           yFract="0.56849872"
                           z3="6.16854"
                           zFract="0.24941275"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68824"
                           xFract="0.81842185"
                           y3="7.34869"
                           yFract="0.81923003"
                           z3="6.30034"
                           zFract="0.24817326"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98425"
                           xFract="0.64370211"
                           y3="5.78812"
                           yFract="0.6452581"
                           z3="8.11947"
                           zFract="0.34435321"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25402"
                           xFract="0.64155269"
                           y3="8.03715"
                           yFract="0.89597937"
                           z3="8.36272"
                           zFract="0.34840229"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56502"
                           xFract="0.89421724"
                           y3="5.76928"
                           yFract="0.64315782"
                           z3="8.36385"
                           zFract="0.34846025"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86803"
                           xFract="0.8942875"
                           y3="8.0362"
                           yFract="0.89587347"
                           z3="8.52307"
                           zFract="0.34842155"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69437"
                           xFract="0.30226632"
                           y3="2.72843"
                           yFract="0.30416466"
                           z3="9.68123"
                           zFract="0.43836359"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <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="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <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="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <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="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.4383306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86674"
                           xFract="0.80223606"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80223625"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="10.31364"
                           zFract="0.43833068"/>
                  </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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
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                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <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 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="68">0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.68620027</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.64676187</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-93.67305414</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4864</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1251488E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05402"
                        xFract="0.06770639"
                        y3="0.61551"
                        yFract="0.06861689"
                        z3="5.37613"
                        zFract="0.24941297"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35149"
                        xFract="0.06776979"
                        y3="2.87291"
                        yFract="0.32027125"
                        z3="5.53496"
                        zFract="0.24938777"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6587"
                        xFract="0.31955487"
                        y3="0.61428"
                        yFract="0.06847977"
                        z3="5.53574"
                        zFract="0.24942474"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93887"
                        xFract="0.31839466"
                        y3="2.8636"
                        yFract="0.31923338"
                        z3="5.66736"
                        zFract="0.24818001"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23527"
                        xFract="0.1437104"
                        y3="1.30307"
                        yFract="0.1452659"
                        z3="7.48564"
                        zFract="0.34431869"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50449"
                        xFract="0.14151559"
                        y3="3.55196"
                        yFract="0.39597157"
                        z3="7.72869"
                        zFract="0.34836016"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81608"
                        xFract="0.39425772"
                        y3="1.28372"
                        yFract="0.14310877"
                        z3="7.72976"
                        zFract="0.34841421"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1193"
                        xFract="0.39432274"
                        y3="3.5511"
                        yFract="0.3958757"
                        z3="7.88923"
                        zFract="0.34838592"/>
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                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <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"
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                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <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 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <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 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Cl4Cu64">
                  <atomArray count="4 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.755999999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
