<?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">2025-09-03T17:46:26.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.975843746038587</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.182205883299119</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">94.04</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.74245916"
                        xFract="0.168434"
                        y3="0.0000"
                        yFract="0.168434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.39144666"
                        xFract="0.168434"
                        y3="-1.12128"
                        yFract="0.418434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.67973566"
                        xFract="0.418434"
                        y3="1.12128"
                        yFract="0.168434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.32872316"
                        xFract="0.418434"
                        y3="0.0000"
                        yFract="0.418434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.51833319"
                        xFract="0.2434335"
                        y3="0.0000"
                        yFract="0.2434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.16732069"
                        xFract="0.2434335"
                        y3="-1.12128"
                        yFract="0.4934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.45560969"
                        xFract="0.4934335"
                        y3="1.12128"
                        yFract="0.2434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.10459719"
                        xFract="0.4934335"
                        y3="0.0000"
                        yFract="0.4934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.71933295"
                        xFract="0.06963285"
                        y3="0.00176709"
                        yFract="0.06923886"
                        z3="-5.25475519"
                        zFract="0.24983815"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.36531346"
                        xFract="0.06982779"
                        y3="-1.11083335"
                        yFract="0.31749861"
                        z3="-5.24236401"
                        zFract="0.24925973"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.64360023"
                        xFract="0.31788509"
                        y3="1.11428496"
                        yFract="0.0694447"
                        z3="-5.08554453"
                        zFract="0.24927046"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.29012359"
                        xFract="0.31811793"
                        y3="0.00142403"
                        yFract="0.31780043"
                        z3="-5.07765198"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.45220776"
                        xFract="0.14048783"
                        y3="0.00198121"
                        yFract="0.1400461"
                        z3="-7.33017266"
                        zFract="0.34980831"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.13571031"
                        xFract="0.14264525"
                        y3="-1.140371"
                        yFract="0.39690177"
                        z3="-7.31386095"
                        zFract="0.34910362"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.44759619"
                        xFract="0.39723677"
                        y3="1.1434865"
                        yFract="0.14228562"
                        z3="-7.15279452"
                        zFract="0.34910916"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.09453077"
                        xFract="0.39593664"
                        y3="0.00251548"
                        yFract="0.39537579"
                        z3="-7.08416104"
                        zFract="0.34583431"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.04043416"
                        xFract="0.168434"
                        y3="-2.24256"
                        yFract="0.668434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.68942166"
                        xFract="0.168434"
                        y3="-3.36384"
                        yFract="0.918434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.97771066"
                        xFract="0.418434"
                        y3="-1.12128"
                        yFract="0.668434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.62669816"
                        xFract="0.418434"
                        y3="-2.24256"
                        yFract="0.918434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.81630819"
                        xFract="0.2434335"
                        y3="-2.24256"
                        yFract="0.7434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.46529569"
                        xFract="0.2434335"
                        y3="-3.36384"
                        yFract="0.9934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.75358469"
                        xFract="0.4934335"
                        y3="-1.12128"
                        yFract="0.7434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.40257219"
                        xFract="0.4934335"
                        y3="-2.24256"
                        yFract="0.9934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.9915129"
                        xFract="0.06711974"
                        y3="-2.241144"
                        yFract="0.56680403"
                        z3="-5.27751145"
                        zFract="0.25083608"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.65151089"
                        xFract="0.06813076"
                        y3="-3.36337673"
                        yFract="0.81802747"
                        z3="-5.21395014"
                        zFract="0.24786937"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.9411551"
                        xFract="0.31839232"
                        y3="-1.11848317"
                        yFract="0.56776874"
                        z3="-5.05551709"
                        zFract="0.24786982"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.58782326"
                        xFract="0.31810913"
                        y3="-2.24081758"
                        yFract="0.81772064"
                        z3="-5.06025655"
                        zFract="0.24808483"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.79751003"
                        xFract="0.14508258"
                        y3="-2.24022343"
                        yFract="0.64456162"
                        z3="-7.25893732"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.42644564"
                        xFract="0.14349234"
                        y3="-3.35528226"
                        yFract="0.89158431"
                        z3="-7.27020889"
                        zFract="0.34707073"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.70748907"
                        xFract="0.39209442"
                        y3="-1.12518959"
                        yFract="0.6429661"
                        z3="-7.11267886"
                        zFract="0.34706422"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.34766019"
                        xFract="0.39158083"
                        y3="-2.24041688"
                        yFract="0.891103"
                        z3="-7.05863493"
                        zFract="0.34450074"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.61701216"
                        xFract="0.668434"
                        y3="2.24256"
                        yFract="0.168434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.26599966"
                        xFract="0.668434"
                        y3="1.12128"
                        yFract="0.418434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.55428866"
                        xFract="0.918434"
                        y3="3.36384"
                        yFract="0.168434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.20327616"
                        xFract="0.918434"
                        y3="2.24256"
                        yFract="0.418434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.39288619"
                        xFract="0.7434335"
                        y3="2.24256"
                        yFract="0.2434335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="7.04187369"
                        xFract="0.7434335"
                        y3="1.12128"
                        yFract="0.4934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.33016269"
                        xFract="0.9934335"
                        y3="3.36384"
                        yFract="0.2434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.97915019"
                        xFract="0.9934335"
                        y3="2.24256"
                        yFract="0.4934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.5680909"
                        xFract="0.56711974"
                        y3="2.243976"
                        yFract="0.06680403"
                        z3="-4.96095745"
                        zFract="0.25083608"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.22808889"
                        xFract="0.56813076"
                        y3="1.12174327"
                        yFract="0.31802747"
                        z3="-4.89739614"
                        zFract="0.24786937"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.5177331"
                        xFract="0.81839232"
                        y3="3.36663683"
                        yFract="0.06776874"
                        z3="-4.73896309"
                        zFract="0.24786982"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.16440126"
                        xFract="0.81810913"
                        y3="2.24430242"
                        yFract="0.31772064"
                        z3="-4.74370255"
                        zFract="0.24808483"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.37408803"
                        xFract="0.64508258"
                        y3="2.24489657"
                        yFract="0.14456162"
                        z3="-6.94238332"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.00302364"
                        xFract="0.64349234"
                        y3="1.12983774"
                        yFract="0.39158431"
                        z3="-6.95365489"
                        zFract="0.34707073"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.28406707"
                        xFract="0.89209442"
                        y3="3.35993041"
                        yFract="0.1429661"
                        z3="-6.79612486"
                        zFract="0.34706422"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.92423819"
                        xFract="0.89158083"
                        y3="2.24470312"
                        yFract="0.391103"
                        z3="-6.74208093"
                        zFract="0.34450074"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="6.91498716"
                        xFract="0.668434"
                        y3="0.0000"
                        yFract="0.668434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.56397466"
                        xFract="0.668434"
                        y3="-1.12128"
                        yFract="0.918434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="8.85226366"
                        xFract="0.918434"
                        y3="1.12128"
                        yFract="0.668434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="9.50125116"
                        xFract="0.918434"
                        y3="0.0000"
                        yFract="0.918434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.69086119"
                        xFract="0.7434335"
                        y3="0.0000"
                        yFract="0.7434335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="8.33984869"
                        xFract="0.7434335"
                        y3="-1.12128"
                        yFract="0.9934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="9.62813769"
                        xFract="0.9934335"
                        y3="1.12128"
                        yFract="0.7434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="10.27712519"
                        xFract="0.9934335"
                        y3="0.0000"
                        yFract="0.9934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.89186095"
                        xFract="0.56963285"
                        y3="0.00176709"
                        yFract="0.56923886"
                        z3="-4.93820119"
                        zFract="0.24983815"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.53784146"
                        xFract="0.56982779"
                        y3="-1.11083335"
                        yFract="0.81749861"
                        z3="-4.92581001"
                        zFract="0.24925973"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="7.81612823"
                        xFract="0.81788509"
                        y3="1.11428496"
                        yFract="0.5694447"
                        z3="-4.76899053"
                        zFract="0.24927046"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="8.46265159"
                        xFract="0.81811793"
                        y3="0.00142403"
                        yFract="0.81780043"
                        z3="-4.76109798"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="6.62473576"
                        xFract="0.64048783"
                        y3="0.00198121"
                        yFract="0.6400461"
                        z3="-7.01361866"
                        zFract="0.34980831"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="7.30823831"
                        xFract="0.64264525"
                        y3="-1.140371"
                        yFract="0.89690177"
                        z3="-6.99730695"
                        zFract="0.34910362"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="8.62012419"
                        xFract="0.89723677"
                        y3="1.1434865"
                        yFract="0.64228562"
                        z3="-6.83624052"
                        zFract="0.34910916"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="9.26705877"
                        xFract="0.89593664"
                        y3="0.00251548"
                        yFract="0.89537579"
                        z3="-6.76760704"
                        zFract="0.34583431"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="2.26492323"
                        xFract="0.21894315"
                        y3="0.00009661"
                        yFract="0.21892161"
                        z3="-9.15455706"
                        zFract="0.43816924"/>
                  <atom elementType="Cl"
                        id="a66"
                        x3="7.43745123"
                        xFract="0.71894315"
                        y3="0.00009661"
                        yFract="0.71892161"
                        z3="-8.83800306"
                        zFract="0.43816924"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
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                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Cl2Cu64">
                  <atomArray count="2 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4137.849999999996</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">0.0200</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">718.0000</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 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
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                           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"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
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                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
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                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
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                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
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                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
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                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
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                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
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                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
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                     <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 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</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="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="8.82626"
                           xFract="0.56963277"
                           y3="5.10621"
                           yFract="0.56923895"
                           z3="6.01987"
                           zFract="0.24983819"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1076"
                           xFract="0.56982789"
                           y3="7.33316"
                           yFract="0.81749875"
                           z3="6.1649"
                           zFract="0.24925972"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3955"
                           xFract="0.81788442"
                           y3="5.10806"
                           yFract="0.56944519"
                           z3="6.16513"
                           zFract="0.24927048"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67773"
                           xFract="0.81811781"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="6.31477"
                           zFract="0.24890537"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92414"
                           xFract="0.64048768"
                           y3="5.74137"
                           yFract="0.64004642"
                           z3="8.22983"
                           zFract="0.34980817"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27008"
                           xFract="0.64264588"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="8.37887"
                           zFract="0.3491036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59176"
                           xFract="0.8972363"
                           y3="5.76146"
                           yFract="0.64228605"
                           z3="8.37897"
                           zFract="0.34910906"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88253"
                           xFract="0.89593681"
                           y3="8.03174"
                           yFract="0.89537627"
                           z3="8.46893"
                           zFract="0.34583448"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41312"
                           xFract="0.22087676"
                           y3="1.96378"
                           yFract="0.21892168"
                           z3="9.57039"
                           zFract="0.43811164"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14222"
                           xFract="0.71894289"
                           y3="6.4489"
                           yFract="0.71892168"
                           z3="10.2035"
                           zFract="0.43816946"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
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               <molecule id="calculation.position.3">
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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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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
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                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
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                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
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                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81839269"
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="8.82626"
                           xFract="0.56963277"
                           y3="5.10621"
                           yFract="0.56923895"
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                           zFract="0.24983819"/>
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                  <formula concise="Cl2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.06923895"
                           z3="5.38676"
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                           yFract="0.31749875"
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                           y3="0.62294"
                           yFract="0.06944519"
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                           zFract="0.24927037"/>
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                           yFract="0.31780086"
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                           yFract="0.14004642"
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                           y3="3.5603"
                           yFract="0.39690131"
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                           yFract="0.14228605"
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                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
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                           yFract="0.66843362"
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                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <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="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="8.82626"
                           xFract="0.56963277"
                           y3="5.10621"
                           yFract="0.56923895"
                           z3="6.01987"
                           zFract="0.24983819"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1076"
                           xFract="0.56982789"
                           y3="7.33316"
                           yFract="0.81749875"
                           z3="6.1649"
                           zFract="0.24925972"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3955"
                           xFract="0.81788442"
                           y3="5.10806"
                           yFract="0.56944519"
                           z3="6.16513"
                           zFract="0.24927048"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67773"
                           xFract="0.81811781"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="6.31477"
                           zFract="0.24890537"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92414"
                           xFract="0.64048768"
                           y3="5.74137"
                           yFract="0.64004642"
                           z3="8.22983"
                           zFract="0.34980817"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27008"
                           xFract="0.64264588"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="8.37887"
                           zFract="0.3491036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59176"
                           xFract="0.8972363"
                           y3="5.76146"
                           yFract="0.64228605"
                           z3="8.37897"
                           zFract="0.34910906"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88253"
                           xFract="0.89593681"
                           y3="8.03174"
                           yFract="0.89537627"
                           z3="8.46893"
                           zFract="0.34583448"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39312"
                           xFract="0.21894347"
                           y3="1.96378"
                           yFract="0.21892168"
                           z3="9.55039"
                           zFract="0.43722636"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14222"
                           xFract="0.71894289"
                           y3="6.4489"
                           yFract="0.71892168"
                           z3="10.2035"
                           zFract="0.43816946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" 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 a17" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
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                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
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                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
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                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
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                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
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                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
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                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
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                           id="a29"
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                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
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                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
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                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
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                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="8.82626"
                           xFract="0.56963277"
                           y3="5.10621"
                           yFract="0.56923895"
                           z3="6.01987"
                           zFract="0.24983819"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1076"
                           xFract="0.56982789"
                           y3="7.33316"
                           yFract="0.81749875"
                           z3="6.1649"
                           zFract="0.24925972"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3955"
                           xFract="0.81788442"
                           y3="5.10806"
                           yFract="0.56944519"
                           z3="6.16513"
                           zFract="0.24927048"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67773"
                           xFract="0.81811781"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="6.31477"
                           zFract="0.24890537"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92414"
                           xFract="0.64048768"
                           y3="5.74137"
                           yFract="0.64004642"
                           z3="8.22983"
                           zFract="0.34980817"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27008"
                           xFract="0.64264588"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="8.37887"
                           zFract="0.3491036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59176"
                           xFract="0.8972363"
                           y3="5.76146"
                           yFract="0.64228605"
                           z3="8.37897"
                           zFract="0.34910906"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88253"
                           xFract="0.89593681"
                           y3="8.03174"
                           yFract="0.89537627"
                           z3="8.46893"
                           zFract="0.34583448"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39312"
                           xFract="0.21894347"
                           y3="1.96378"
                           yFract="0.21892168"
                           z3="9.57039"
                           zFract="0.43816935"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14222"
                           xFract="0.71894289"
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                  <formula concise="Cl2Cu64">
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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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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.62294"
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                           z3="5.53202"
                           zFract="0.24927037"/>
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                           yFract="0.31780086"
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                           z3="7.59672"
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                           y3="3.5603"
                           yFract="0.39690131"
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                           yFract="0.14228605"
                           z3="7.74586"
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                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
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                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56776853"
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -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="66">-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">206.438195 200.792404 106.023920 104.296655 95.844399 91.689567</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1188">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.046094 -0.025996 0.705299 -0.045776 -0.026045 0.704967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.049082 -0.027410 0.704694 0.048133 0.027454 -0.705107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.839688 0.522002 0.076699 -0.103795 -0.075068 -0.012097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.094233 -0.091262 -0.007917 -0.771416 -0.618135 -0.074533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.418784 -0.661347 0.003015 0.404827 -0.472513 0.008808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.325776 -0.529507 0.002105 -0.475235 0.622553 -0.008190</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="198">2.610426 1.510893 1.273813 3.898715 3.753453 1.432090 5.196690 1.510893 1.432090 6.484979 3.753453 1.590367 3.772784 2.183657 3.489688 5.061073 4.426217 3.647965 6.359048 2.183657 3.647965 7.647337 4.426217 3.806242 1.077154 0.621089 5.386761 2.358492 2.848039 5.531792 3.646398 0.622936 5.532022 4.928623 2.850746 5.681660 2.175034 1.256247 7.596725 3.520970 3.560304 7.745762 4.842657 1.276336 7.745864 6.133420 3.546616 7.835818 5.187004 5.996013 1.590367 6.475293 8.238573 1.748644 7.773268 5.996013 1.748644 9.061557 8.238573 1.906921 6.349362 6.668777 3.806242 7.637651 8.911337 3.964519 8.935626 6.668777 3.964519 10.223915 8.911337 4.122796 3.615187 5.084368 5.721348 4.920240 7.337903 5.818118 6.219587 5.093022 5.818129 7.504699 7.335150 5.980757 4.822414 5.781872 7.850720 6.078909 7.997725 8.016370 7.369543 5.767560 8.016222 8.642918 7.993408 8.118625 7.782954 1.510893 1.590367 9.071243 3.753453 1.748644 10.369218 1.510893 1.748644 11.657507 3.753453 1.906921 8.945312 2.183657 3.806242 10.233601 4.426217 3.964519 11.531576 2.183657 3.964519 12.819865 4.426217 4.122796 6.211137 0.599248 5.721348 7.516190 2.852783 5.818118 8.815537 0.607902 5.818129 10.100649 2.850030 5.980757 7.418364 1.296752 7.850720 8.674859 3.512605 8.016370 9.965493 1.282440 8.016222 11.238868 3.508288 8.118625 10.359532 5.996013 1.906921 11.647821 8.238573 2.065198 12.945796 5.996013 2.065198 14.234085 8.238573 2.223475 11.521890 6.668777 4.122796 12.810179 8.911337 4.281073 14.108154 6.668777 4.281073 15.396443 8.911337 4.439350 8.826260 5.106209 6.019869 10.107598 7.333159 6.164900 11.395504 5.108056 6.165130 12.677729 7.335866 6.314768 9.924140 5.741367 8.229833 11.270076 8.045424 8.378870 12.591763 5.761456 8.378972 13.882526 8.031736 8.468926 3.393116 1.963779 9.570387 11.142222 6.448899 10.203495</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.01628282</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.01757924</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-90.01671496</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5492</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3767293E-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>
               </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="1.07715"
                        xFract="0.06963238"
                        y3="0.62109"
                        yFract="0.06923895"
                        z3="5.38676"
                        zFract="0.24983811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35849"
                        xFract="0.0698275"
                        y3="2.84804"
                        yFract="0.31749875"
                        z3="5.53179"
                        zFract="0.24925964"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6464"
                        xFract="0.317885"
                        y3="0.62294"
                        yFract="0.06944519"
                        z3="5.53202"
                        zFract="0.24927037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92862"
                        xFract="0.31811743"
                        y3="2.85075"
                        yFract="0.31780086"
                        z3="5.68166"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.17503"
                        xFract="0.1404873"
                        y3="1.25625"
                        yFract="0.14004642"
                        z3="7.59672"
                        zFract="0.34980809"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52097"
                        xFract="0.1426455"
                        y3="3.5603"
                        yFract="0.39690131"
                        z3="7.74576"
                        zFract="0.34910352"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84266"
                        xFract="0.39723688"
                        y3="1.27634"
                        yFract="0.14228605"
                        z3="7.74586"
                        zFract="0.34910894"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13342"
                        xFract="0.39593642"
                        y3="3.54662"
                        yFract="0.39537627"
                        z3="7.83582"
                        zFract="0.3458344"/>
                  <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="3.61519"
                        xFract="0.06711992"
                        y3="5.08437"
                        yFract="0.56680423"
                        z3="5.72135"
                        zFract="0.25083618"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92024"
                        xFract="0.06813094"
                        y3="7.3379"
                        yFract="0.81802717"
                        z3="5.81812"
                        zFract="0.24786946"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21959"
                        xFract="0.31839269"
                        y3="5.09302"
                        yFract="0.56776853"
                        z3="5.81813"
                        zFract="0.24786984"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5047"
                        xFract="0.31810927"
                        y3="7.33515"
                        yFract="0.8177206"
                        z3="5.98076"
                        zFract="0.24808497"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82241"
                        xFract="0.14508233"
                        y3="5.78187"
                        yFract="0.64456135"
                        z3="7.85072"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07891"
                        xFract="0.14349214"
                        y3="7.99773"
                        yFract="0.89158484"
                        z3="8.01637"
                        zFract="0.3470707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36954"
                        xFract="0.39209411"
                        y3="5.76756"
                        yFract="0.64296607"
                        z3="8.01622"
                        zFract="0.34706413"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64292"
                        xFract="0.39158086"
                        y3="7.99341"
                        yFract="0.89110325"
                        z3="8.11863"
                        zFract="0.34450095"/>
                  <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="6.21114"
                        xFract="0.56711992"
                        y3="0.59925"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
