<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-12T08:58:03.000</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="3.22906004"
                        xFract="0.32095483"
                        y3="0.15763125"
                        yFract="0.28580945"
                        z3="-8.98304108"
                        zFract="0.43312746"/>
                  <atom elementType="Cl"
                        id="a66"
                        x3="8.40158804"
                        xFract="0.82095483"
                        y3="0.15763125"
                        yFract="0.78580945"
                        z3="-8.66648708"
                        zFract="0.43312746"/>
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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"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <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"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <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 a14" order="S"/>
                  <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 a65" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a65" 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 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a66" 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">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">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>
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                  </crystal>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.38676"
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                           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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                           y3="2.85075"
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                           z3="5.68166"
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                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
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                           y3="3.5603"
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                           z3="7.74576"
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                           z3="7.74586"
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                           id="a16"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 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"/>
                     <bond atomRefs2="a64 a66" 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="1.07652"
                           xFract="0.06959425"
                           y3="0.62068"
                           yFract="0.06919324"
                           z3="5.38568"
                           zFract="0.24978969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35885"
                           xFract="0.0698573"
                           y3="2.84813"
                           yFract="0.31750878"
                           z3="5.53263"
                           zFract="0.24929806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64681"
                           xFract="0.31790631"
                           y3="0.62327"
                           yFract="0.06948198"
                           z3="5.53286"
                           zFract="0.24930824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92873"
                           xFract="0.31812417"
                           y3="2.85082"
                           yFract="0.31780867"
                           z3="5.68064"
                           zFract="0.24885676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17564"
                           xFract="0.14051572"
                           y3="1.2568"
                           yFract="0.14010773"
                           z3="7.59452"
                           zFract="0.34970168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51852"
                           xFract="0.14249363"
                           y3="3.55877"
                           yFract="0.39673075"
                           z3="7.74446"
                           zFract="0.34905185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84013"
                           xFract="0.39726887"
                           y3="1.27136"
                           yFract="0.14173088"
                           z3="7.74091"
                           zFract="0.34889117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13458"
                           xFract="0.39597525"
                           y3="3.54794"
                           yFract="0.39552342"
                           z3="7.83635"
                           zFract="0.34585384"/>
                     <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="3.61556"
                           xFract="0.06714125"
                           y3="5.08463"
                           yFract="0.56683322"
                           z3="5.72036"
                           zFract="0.250788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91988"
                           xFract="0.06808281"
                           y3="7.33814"
                           yFract="0.81805392"
                           z3="5.8186"
                           zFract="0.24789273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21951"
                           xFract="0.31841383"
                           y3="5.0925"
                           yFract="0.56771056"
                           z3="5.81895"
                           zFract="0.2479096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50464"
                           xFract="0.31810291"
                           y3="7.33516"
                           yFract="0.81772171"
                           z3="5.9798"
                           zFract="0.24803987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8243"
                           xFract="0.14523726"
                           y3="5.78237"
                           yFract="0.64461709"
                           z3="7.84902"
                           zFract="0.34650031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07976"
                           xFract="0.14354598"
                           y3="7.99824"
                           yFract="0.8916417"
                           z3="8.01637"
                           zFract="0.3470674"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37022"
                           xFract="0.39214096"
                           y3="5.7679"
                           yFract="0.64300398"
                           z3="8.01631"
                           zFract="0.34706585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64408"
                           xFract="0.39166578"
                           y3="7.9939"
                           yFract="0.89115787"
                           z3="8.12054"
                           zFract="0.34458684"/>
                     <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="6.21151"
                           xFract="0.56714125"
                           y3="0.59951"
                           yFract="0.06683322"
                           z3="5.72036"
                           zFract="0.250788"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51583"
                           xFract="0.56808281"
                           y3="2.85302"
                           yFract="0.31805392"
                           z3="5.8186"
                           zFract="0.24789273"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81546"
                           xFract="0.81841383"
                           y3="0.60738"
                           yFract="0.06771056"
                           z3="5.81895"
                           zFract="0.2479096"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10059"
                           xFract="0.81810291"
                           y3="2.85004"
                           yFract="0.31772171"
                           z3="5.9798"
                           zFract="0.24803987"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42025"
                           xFract="0.64523726"
                           y3="1.29725"
                           yFract="0.14461709"
                           z3="7.84902"
                           zFract="0.34650031"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67571"
                           xFract="0.64354598"
                           y3="3.51312"
                           yFract="0.3916417"
                           z3="8.01637"
                           zFract="0.3470674"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96617"
                           xFract="0.89214096"
                           y3="1.28278"
                           yFract="0.14300398"
                           z3="8.01631"
                           zFract="0.34706585"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24003"
                           xFract="0.89166578"
                           y3="3.50878"
                           yFract="0.39115787"
                           z3="8.12054"
                           zFract="0.34458684"/>
                     <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="8.82563"
                           xFract="0.56959464"
                           y3="5.1058"
                           yFract="0.56919324"
                           z3="6.01878"
                           zFract="0.2497893"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10796"
                           xFract="0.56985769"
                           y3="7.33325"
                           yFract="0.81750878"
                           z3="6.16574"
                           zFract="0.24929814"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39591"
                           xFract="0.81790573"
                           y3="5.10839"
                           yFract="0.56948198"
                           z3="6.16596"
                           zFract="0.24930788"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67783"
                           xFract="0.81812359"
                           y3="7.33594"
                           yFract="0.81780867"
                           z3="6.31375"
                           zFract="0.24885687"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92475"
                           xFract="0.64051611"
                           y3="5.74192"
                           yFract="0.64010773"
                           z3="8.22763"
                           zFract="0.34970176"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26763"
                           xFract="0.64249402"
                           y3="8.04389"
                           yFract="0.89673075"
                           z3="8.37757"
                           zFract="0.34905193"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58924"
                           xFract="0.89726925"
                           y3="5.75648"
                           yFract="0.64173088"
                           z3="8.37402"
                           zFract="0.34889125"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88369"
                           xFract="0.89597563"
                           y3="8.03306"
                           yFract="0.89552342"
                           z3="8.46946"
                           zFract="0.34585392"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.79177"
                           xFract="0.3206625"
                           y3="2.5667"
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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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                           z3="5.53536"
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                           z3="7.74057"
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                           y3="1.25642"
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                           yFract="0.39596599"
                           z3="7.83796"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a61 a63" 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"/>
                     <bond atomRefs2="a64 a66" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07084"
                           xFract="0.06925233"
                           y3="0.61695"
                           yFract="0.06877742"
                           z3="5.37592"
                           zFract="0.24935213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36207"
                           xFract="0.07012081"
                           y3="2.84899"
                           yFract="0.31760466"
                           z3="5.5402"
                           zFract="0.24964425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6505"
                           xFract="0.31809418"
                           y3="0.62631"
                           yFract="0.06982087"
                           z3="5.54037"
                           zFract="0.24964661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92967"
                           xFract="0.31818005"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.67151"
                           zFract="0.24842252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18111"
                           xFract="0.14077071"
                           y3="1.26173"
                           yFract="0.14065733"
                           z3="7.57469"
                           zFract="0.34874268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4965"
                           xFract="0.1411303"
                           y3="3.54499"
                           yFract="0.39519455"
                           z3="7.73278"
                           zFract="0.34858769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81742"
                           xFract="0.39756196"
                           y3="1.22655"
                           yFract="0.13673547"
                           z3="7.69636"
                           zFract="0.34693102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14504"
                           xFract="0.39632554"
                           y3="3.55984"
                           yFract="0.39685003"
                           z3="7.84119"
                           zFract="0.34603198"/>
                     <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="3.61888"
                           xFract="0.06732835"
                           y3="5.08704"
                           yFract="0.56710188"
                           z3="5.71146"
                           zFract="0.25035476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91667"
                           xFract="0.06765591"
                           y3="7.34024"
                           yFract="0.81828803"
                           z3="5.82296"
                           zFract="0.24810406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21878"
                           xFract="0.31860204"
                           y3="5.08784"
                           yFract="0.56719107"
                           z3="5.82638"
                           zFract="0.24826981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50414"
                           xFract="0.31804736"
                           y3="7.33529"
                           yFract="0.8177362"
                           z3="5.9712"
                           zFract="0.24763561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84129"
                           xFract="0.1466297"
                           y3="5.78687"
                           yFract="0.64511875"
                           z3="7.83375"
                           zFract="0.34572379"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08741"
                           xFract="0.14402836"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.01636"
                           zFract="0.34703712"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37628"
                           xFract="0.39255627"
                           y3="5.77097"
                           yFract="0.64334622"
                           z3="8.01709"
                           zFract="0.34708001"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65454"
                           xFract="0.39242923"
                           y3="7.99836"
                           yFract="0.89165507"
                           z3="8.13777"
                           zFract="0.3453616"/>
                     <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="6.21483"
                           xFract="0.56732835"
                           y3="0.60192"
                           yFract="0.06710188"
                           z3="5.71146"
                           zFract="0.25035476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51262"
                           xFract="0.56765591"
                           y3="2.85512"
                           yFract="0.31828803"
                           z3="5.82296"
                           zFract="0.24810406"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81473"
                           xFract="0.81860204"
                           y3="0.60272"
                           yFract="0.06719107"
                           z3="5.82638"
                           zFract="0.24826981"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10009"
                           xFract="0.81804736"
                           y3="2.85017"
                           yFract="0.3177362"
                           z3="5.9712"
                           zFract="0.24763561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43724"
                           xFract="0.6466297"
                           y3="1.30175"
                           yFract="0.14511875"
                           z3="7.83375"
                           zFract="0.34572379"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68336"
                           xFract="0.64402836"
                           y3="3.51775"
                           yFract="0.39215785"
                           z3="8.01636"
                           zFract="0.34703712"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97223"
                           xFract="0.89255627"
                           y3="1.28585"
                           yFract="0.14334622"
                           z3="8.01709"
                           zFract="0.34708001"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25049"
                           xFract="0.89242923"
                           y3="3.51324"
                           yFract="0.39165507"
                           z3="8.13777"
                           zFract="0.3453616"/>
                     <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="8.81994"
                           xFract="0.56925175"
                           y3="5.10207"
                           yFract="0.56877742"
                           z3="6.00903"
                           zFract="0.24935224"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11118"
                           xFract="0.57012119"
                           y3="7.33411"
                           yFract="0.81760466"
                           z3="6.17331"
                           zFract="0.24964433"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39961"
                           xFract="0.81809457"
                           y3="5.11143"
                           yFract="0.56982087"
                           z3="6.17348"
                           zFract="0.24964669"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67878"
                           xFract="0.81818044"
                           y3="7.33657"
                           yFract="0.8178789"
                           z3="6.30461"
                           zFract="0.24842213"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93021"
                           xFract="0.64077013"
                           y3="5.74685"
                           yFract="0.64065733"
                           z3="8.2078"
                           zFract="0.3487428"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2456"
                           xFract="0.64112972"
                           y3="8.03011"
                           yFract="0.89519455"
                           z3="8.36589"
                           zFract="0.3485878"/>
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                           id="a63"
                           x3="12.56652"
                           xFract="0.89756138"
                           y3="5.71167"
                           yFract="0.63673547"
                           z3="8.32947"
                           zFract="0.34693114"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89414"
                           xFract="0.89632496"
                           y3="8.04496"
                           yFract="0.89685003"
                           z3="8.47429"
                           zFract="0.34603163"/>
                     <atom elementType="Cl"
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                           x3="4.77961"
                           xFract="0.31802825"
                           y3="2.59297"
                           yFract="0.28906361"
                           z3="9.65319"
                           zFract="0.43702179"/>
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                           x3="12.52872"
                           xFract="0.81802864"
                           y3="7.07809"
                           yFract="0.78906361"
                           z3="10.2863"
                           zFract="0.43702187"/>
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                     <bond atomRefs2="a47 a48" 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="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 a63" 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 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <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>
               </molecule>
               <molecule id="calculation.position.5">
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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"
                           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="1.06947"
                           xFract="0.06916099"
                           y3="0.61621"
                           yFract="0.06869493"
                           z3="5.37313"
                           zFract="0.24922577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36196"
                           xFract="0.0700874"
                           y3="2.8494"
                           yFract="0.31765036"
                           z3="5.54045"
                           zFract="0.24965567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6498"
                           xFract="0.31806872"
                           y3="0.62555"
                           yFract="0.06973615"
                           z3="5.5389"
                           zFract="0.24958059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93044"
                           xFract="0.31821617"
                           y3="2.85214"
                           yFract="0.31795582"
                           z3="5.67088"
                           zFract="0.24838944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18234"
                           xFract="0.14084296"
                           y3="1.26257"
                           yFract="0.14075097"
                           z3="7.56988"
                           zFract="0.34851094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4967"
                           xFract="0.1415339"
                           y3="3.53807"
                           yFract="0.39442311"
                           z3="7.73364"
                           zFract="0.34863922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81266"
                           xFract="0.39699911"
                           y3="1.2284"
                           yFract="0.13694171"
                           z3="7.69856"
                           zFract="0.3470454"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14221"
                           xFract="0.39618081"
                           y3="3.55752"
                           yFract="0.3965914"
                           z3="7.84684"
                           zFract="0.34631042"/>
                     <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="3.62132"
                           xFract="0.06755477"
                           y3="5.08721"
                           yFract="0.56712084"
                           z3="5.70784"
                           zFract="0.25017675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91617"
                           xFract="0.06758314"
                           y3="7.34068"
                           yFract="0.81833708"
                           z3="5.82354"
                           zFract="0.24813211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21898"
                           xFract="0.31865913"
                           y3="5.08716"
                           yFract="0.56711526"
                           z3="5.82663"
                           zFract="0.24828216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50478"
                           xFract="0.31808979"
                           y3="7.33564"
                           yFract="0.81777522"
                           z3="5.97077"
                           zFract="0.2476129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84217"
                           xFract="0.14667645"
                           y3="5.78756"
                           yFract="0.64519567"
                           z3="7.83097"
                           zFract="0.34558903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09042"
                           xFract="0.1442338"
                           y3="8.00441"
                           yFract="0.89232953"
                           z3="8.01606"
                           zFract="0.34701172"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37932"
                           xFract="0.39273906"
                           y3="5.77297"
                           yFract="0.64356918"
                           z3="8.01706"
                           zFract="0.34706648"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65467"
                           xFract="0.39248899"
                           y3="7.99751"
                           yFract="0.89156031"
                           z3="8.1415"
                           zFract="0.34553851"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.21727"
                           xFract="0.56755477"
                           y3="0.60209"
                           yFract="0.06712084"
                           z3="5.70784"
                           zFract="0.25017675"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51212"
                           xFract="0.56758314"
                           y3="2.85556"
                           yFract="0.31833708"
                           z3="5.82354"
                           zFract="0.24813211"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81493"
                           xFract="0.81865913"
                           y3="0.60204"
                           yFract="0.06711526"
                           z3="5.82663"
                           zFract="0.24828216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10073"
                           xFract="0.81808979"
                           y3="2.85052"
                           yFract="0.31777522"
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 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"/>
                     <bond atomRefs2="a64 a66" 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="1.05715"
                           xFract="0.06834048"
                           y3="0.60954"
                           yFract="0.06795136"
                           z3="5.34802"
                           zFract="0.24808853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.06978597"
                           y3="2.85307"
                           yFract="0.31805949"
                           z3="5.54272"
                           zFract="0.24975949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64352"
                           xFract="0.31783873"
                           y3="0.61876"
                           yFract="0.0689792"
                           z3="5.52569"
                           zFract="0.2489872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93733"
                           xFract="0.31853956"
                           y3="2.85831"
                           yFract="0.31864365"
                           z3="5.66529"
                           zFract="0.24809569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19345"
                           xFract="0.14149597"
                           y3="1.27015"
                           yFract="0.14159599"
                           z3="7.52662"
                           zFract="0.34642653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49854"
                           xFract="0.14517302"
                           y3="3.47574"
                           yFract="0.38747458"
                           z3="7.74144"
                           zFract="0.34910578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76984"
                           xFract="0.39193534"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.71832"
                           zFract="0.34807283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11675"
                           xFract="0.39487756"
                           y3="3.53667"
                           yFract="0.39426704"
                           z3="7.89768"
                           zFract="0.34881579"/>
                     <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="3.64329"
                           xFract="0.0695913"
                           y3="5.08878"
                           yFract="0.56729586"
                           z3="5.67524"
                           zFract="0.24857366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91164"
                           xFract="0.06692313"
                           y3="7.34468"
                           yFract="0.818783"
                           z3="5.8287"
                           zFract="0.2483818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22081"
                           xFract="0.31917421"
                           y3="5.08107"
                           yFract="0.56643635"
                           z3="5.82889"
                           zFract="0.24839361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51052"
                           xFract="0.31847194"
                           y3="7.33875"
                           yFract="0.81812192"
                           z3="5.96694"
                           zFract="0.24741056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85006"
                           xFract="0.1470965"
                           y3="5.79373"
                           yFract="0.6458835"
                           z3="7.80592"
                           zFract="0.34437486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11754"
                           xFract="0.14608235"
                           y3="8.01833"
                           yFract="0.89388132"
                           z3="8.01339"
                           zFract="0.34678433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40668"
                           xFract="0.39438091"
                           y3="5.79103"
                           yFract="0.6455825"
                           z3="8.01679"
                           zFract="0.34694464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65576"
                           xFract="0.39301917"
                           y3="7.98986"
                           yFract="0.8907075"
                           z3="8.17504"
                           zFract="0.34712954"/>
                     <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="6.23924"
                           xFract="0.5695913"
                           y3="0.60366"
                           yFract="0.06729586"
                           z3="5.67524"
                           zFract="0.24857366"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50759"
                           xFract="0.56692313"
                           y3="2.85956"
                           yFract="0.318783"
                           z3="5.8287"
                           zFract="0.2483818"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81676"
                           xFract="0.81917421"
                           y3="0.59595"
                           yFract="0.06643635"
                           z3="5.82889"
                           zFract="0.24839361"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10647"
                           xFract="0.81847194"
                           y3="2.85363"
                           yFract="0.31812192"
                           z3="5.96694"
                           zFract="0.24741056"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44601"
                           xFract="0.6470965"
                           y3="1.30861"
                           yFract="0.1458835"
                           z3="7.80592"
                           zFract="0.34437486"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71349"
                           xFract="0.64608235"
                           y3="3.53321"
                           yFract="0.39388132"
                           z3="8.01339"
                           zFract="0.34678433"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00263"
                           xFract="0.89438091"
                           y3="1.30591"
                           yFract="0.1455825"
                           z3="8.01679"
                           zFract="0.34694464"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25171"
                           xFract="0.89301917"
                           y3="3.50474"
                           yFract="0.3907075"
                           z3="8.17504"
                           zFract="0.34712954"/>
                     <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="8.80626"
                           xFract="0.56834086"
                           y3="5.09466"
                           yFract="0.56795136"
                           z3="5.98113"
                           zFract="0.24808862"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11005"
                           xFract="0.56978539"
                           y3="7.33819"
                           yFract="0.81805949"
                           z3="6.17582"
                           zFract="0.24975913"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39262"
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                  <formula concise="Cl2Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61268"
                           yFract="0.06830141"
                           z3="5.35984"
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                           y3="2.85134"
                           yFract="0.31786663"
                           z3="5.54165"
                           zFract="0.24971057"/>
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                           y3="0.62196"
                           yFract="0.06933594"
                           z3="5.53191"
                           zFract="0.24926659"/>
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                           y3="2.8554"
                           yFract="0.31831924"
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                           zFract="0.2482339"/>
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                           yFract="0.3907454"
                           z3="7.73777"
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                           yFract="0.13792496"
                           z3="7.70902"
                           zFract="0.34758924"/>
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                           y3="3.54649"
                           yFract="0.39536177"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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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"/>
                     <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 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"/>
                     <bond atomRefs2="a64 a66" 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.9">
                  <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="1.06146"
                           xFract="0.06860383"
                           y3="0.6123"
                           yFract="0.06825904"
                           z3="5.35672"
                           zFract="0.24848169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36092"
                           xFract="0.06976697"
                           y3="2.85336"
                           yFract="0.31809182"
                           z3="5.54056"
                           zFract="0.24965725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31817674"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.53108"
                           zFract="0.24922619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93496"
                           xFract="0.31855369"
                           y3="2.85393"
                           yFract="0.31815537"
                           z3="5.67015"
                           zFract="0.24833899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18852"
                           xFract="0.14129818"
                           y3="1.26513"
                           yFract="0.14103636"
                           z3="7.54195"
                           zFract="0.34717195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49629"
                           xFract="0.14328904"
                           y3="3.50575"
                           yFract="0.39082009"
                           z3="7.73756"
                           zFract="0.34887921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79162"
                           xFract="0.39449161"
                           y3="1.23693"
                           yFract="0.13789263"
                           z3="7.7123"
                           zFract="0.3477397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12875"
                           xFract="0.39557773"
                           y3="3.54495"
                           yFract="0.3951901"
                           z3="7.88017"
                           zFract="0.34794175"/>
                     <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="3.63119"
                           xFract="0.06849274"
                           y3="5.0875"
                           yFract="0.56715316"
                           z3="5.69397"
                           zFract="0.24949383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91312"
                           xFract="0.06709729"
                           y3="7.34412"
                           yFract="0.81872057"
                           z3="5.82835"
                           zFract="0.24836196"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2216"
                           xFract="0.31914729"
                           y3="5.08293"
                           yFract="0.5666437"
                           z3="5.82995"
                           zFract="0.2484382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50867"
                           xFract="0.31836586"
                           y3="7.33744"
                           yFract="0.81797588"
                           z3="5.97005"
                           zFract="0.24756472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84438"
                           xFract="0.1467668"
                           y3="5.78978"
                           yFract="0.64544315"
                           z3="7.81529"
                           zFract="0.34483963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10514"
                           xFract="0.14516581"
                           y3="8.01325"
                           yFract="0.89331501"
                           z3="8.01327"
                           zFract="0.34682293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39499"
                           xFract="0.39377845"
                           y3="5.78153"
                           yFract="0.64452345"
                           z3="8.01547"
                           zFract="0.346932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65662"
                           xFract="0.39286574"
                           y3="7.99412"
                           yFract="0.8911824"
                           z3="8.16165"
                           zFract="0.34648861"/>
                     <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="6.22714"
                           xFract="0.56849274"
                           y3="0.60238"
                           yFract="0.06715316"
                           z3="5.69397"
                           zFract="0.24949383"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50907"
                           xFract="0.56709729"
                           y3="2.8590"
                           yFract="0.31872057"
                           z3="5.82835"
                           zFract="0.24836196"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81755"
                           xFract="0.81914729"
                           y3="0.59781"
                           yFract="0.0666437"
                           z3="5.82995"
                           zFract="0.2484382"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10462"
                           xFract="0.81836586"
                           y3="2.85232"
                           yFract="0.31797588"
                           z3="5.97005"
                           zFract="0.24756472"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44033"
                           xFract="0.6467668"
                           y3="1.30466"
                           yFract="0.14544315"
                           z3="7.81529"
                           zFract="0.34483963"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70109"
                           xFract="0.64516581"
                           y3="3.52813"
                           yFract="0.39331501"
                           z3="8.01327"
                           zFract="0.34682293"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99094"
                           xFract="0.89377845"
                           y3="1.29641"
                           yFract="0.14452345"
                           z3="8.01547"
                           zFract="0.346932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25257"
                           xFract="0.89286574"
                           y3="3.5090"
                           yFract="0.3911824"
                           z3="8.16165"
                           zFract="0.34648861"/>
                     <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="8.81057"
                           xFract="0.56860422"
                           y3="5.09742"
                           yFract="0.56825904"
                           z3="5.98983"
                           zFract="0.24848177"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11003"
                           xFract="0.56976736"
                           y3="7.33848"
                           yFract="0.81809182"
                           z3="6.17366"
                           zFract="0.24965686"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3970"
                           xFract="0.81817713"
                           y3="5.1054"
                           yFract="0.56914865"
                           z3="6.16419"
                           zFract="0.24922627"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68407"
                           xFract="0.81855408"
                           y3="7.33905"
                           yFract="0.81815537"
                           z3="6.30326"
                           zFract="0.24833907"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93762"
                           xFract="0.6412976"
                           y3="5.75025"
                           yFract="0.64103636"
                           z3="8.17506"
                           zFract="0.34717206"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24539"
                           xFract="0.64328846"
                           y3="7.99087"
                           yFract="0.89082009"
                           z3="8.37066"
                           zFract="0.34887885"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54073"
                           xFract="0.89449199"
                           y3="5.72205"
                           yFract="0.63789263"
                           z3="8.34541"
                           zFract="0.34773978"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87785"
                           xFract="0.89557715"
                           y3="8.03007"
                           yFract="0.8951901"
                           z3="8.51328"
                           zFract="0.34794186"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.76556"
                           xFract="0.3152624"
                           y3="2.61832"
                           yFract="0.29188963"
                           z3="9.67456"
                           zFract="0.43802758"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="12.51466"
                           xFract="0.81526182"
                           y3="7.10344"
                           yFract="0.79188963"
                           z3="10.30767"
                           zFract="0.43802769"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a66" 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.10">
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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"
                           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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.05844"
                           xFract="0.06835522"
                           y3="0.61152"
                           yFract="0.06817209"
                           z3="5.35036"
                           zFract="0.24819184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35989"
                           xFract="0.06943862"
                           y3="2.85748"
                           yFract="0.31855112"
                           z3="5.53832"
                           zFract="0.24954772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65079"
                           xFract="0.31864754"
                           y3="0.61685"
                           yFract="0.06876628"
                           z3="5.52938"
                           zFract="0.2491434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93675"
                           xFract="0.31889276"
                           y3="2.85094"
                           yFract="0.31782204"
                           z3="5.67471"
                           zFract="0.24855382"/>
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                           id="a13"
                           x3="2.18912"
                           xFract="0.14152167"
                           y3="1.26215"
                           yFract="0.14070415"
                           z3="7.53167"
                           zFract="0.34669049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49346"
                           xFract="0.14293884"
                           y3="3.50713"
                           yFract="0.39097393"
                           z3="7.73712"
                           zFract="0.34886432"/>
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                           id="a15"
                           x3="4.79493"
                           xFract="0.39484322"
                           y3="1.23636"
                           yFract="0.13782909"
                           z3="7.7190"
                           zFract="0.348047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12877"
                           xFract="0.39575403"
                           y3="3.54181"
                           yFract="0.39484005"
                           z3="7.89327"
                           zFract="0.34856459"/>
                     <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"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06820639"
                           y3="5.08639"
                           yFract="0.56702942"
                           z3="5.70086"
                           zFract="0.24983093"/>
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                           id="a26"
                           x3="4.91178"
                           xFract="0.06681782"
                           y3="7.34682"
                           yFract="0.81902156"
                           z3="5.83258"
                           zFract="0.24856076"/>
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                           id="a27"
                           x3="6.22497"
                           xFract="0.31958745"
                           y3="5.08087"
                           yFract="0.56641405"
                           z3="5.83429"
                           zFract="0.24863655"/>
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                           xFract="0.3185138"
                           y3="7.33777"
                           yFract="0.81801267"
                           z3="5.97271"
                           zFract="0.24768462"/>
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                           x3="4.84039"
                           xFract="0.14649939"
                           y3="5.78765"
                           yFract="0.6452057"
                           z3="7.81034"
                           zFract="0.34462131"/>
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                           x3="6.10588"
                           xFract="0.14507019"
                           y3="8.01626"
                           yFract="0.89365056"
                           z3="8.01045"
                           zFract="0.34668281"/>
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                           x3="7.39742"
                           xFract="0.39412607"
                           y3="5.7795"
                           yFract="0.64429714"
                           z3="8.0125"
                           zFract="0.34678835"/>
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                           x3="8.65942"
                           xFract="0.39306199"
                           y3="7.99546"
                           yFract="0.89133178"
                           z3="8.16655"
                           zFract="0.34670933"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <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"/>
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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 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 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"/>
                     <bond atomRefs2="a64 a66" 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>
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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="1.05975"
                           xFract="0.06844409"
                           y3="0.6122"
                           yFract="0.0682479"
                           z3="5.3450"
                           zFract="0.2479342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36043"
                           xFract="0.06951525"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="5.53585"
                           zFract="0.24943044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6519"
                           xFract="0.31875595"
                           y3="0.61683"
                           yFract="0.06876405"
                           z3="5.52971"
                           zFract="0.24915579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93694"
                           xFract="0.31901497"
                           y3="2.84907"
                           yFract="0.31761358"
                           z3="5.68049"
                           zFract="0.24882892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19152"
                           xFract="0.14183862"
                           y3="1.26062"
                           yFract="0.14053359"
                           z3="7.52266"
                           zFract="0.34626131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49091"
                           xFract="0.14255297"
                           y3="3.50964"
                           yFract="0.39125375"
                           z3="7.73736"
                           zFract="0.34887881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79794"
                           xFract="0.39516694"
                           y3="1.23577"
                           yFract="0.13776332"
                           z3="7.72589"
                           zFract="0.34836416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13125"
                           xFract="0.39602541"
                           y3="3.54124"
                           yFract="0.39477651"
                           z3="7.90355"
                           zFract="0.34904309"/>
                     <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="3.62606"
                           xFract="0.06813346"
                           y3="5.08504"
                           yFract="0.56687892"
                           z3="5.70502"
                           zFract="0.25003374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91101"
                           xFract="0.06675783"
                           y3="7.34656"
                           yFract="0.81899258"
                           z3="5.83538"
                           zFract="0.24869543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22433"
                           xFract="0.31962165"
                           y3="5.07914"
                           yFract="0.56622119"
                           z3="5.83751"
                           zFract="0.2487931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51091"
                           xFract="0.31853685"
                           y3="7.33826"
                           yFract="0.8180673"
                           z3="5.97499"
                           zFract="0.24778981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83931"
                           xFract="0.14652493"
                           y3="5.78531"
                           yFract="0.64494484"
                           z3="7.80985"
                           zFract="0.34460524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10532"
                           xFract="0.14505604"
                           y3="8.01554"
                           yFract="0.89357029"
                           z3="8.00792"
                           zFract="0.34656634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39679"
                           xFract="0.39416791"
                           y3="5.77765"
                           yFract="0.64409091"
                           z3="8.01003"
                           zFract="0.34667679"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66125"
                           xFract="0.39322167"
                           y3="7.99577"
                           yFract="0.89136634"
                           z3="8.16903"
                           zFract="0.34682046"/>
                     <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="6.22201"
                           xFract="0.56813346"
                           y3="0.59992"
                           yFract="0.06687892"
                           z3="5.70502"
                           zFract="0.25003374"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50696"
                           xFract="0.56675783"
                           y3="2.86144"
                           yFract="0.31899258"
                           z3="5.83538"
                           zFract="0.24869543"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82028"
                           xFract="0.81962165"
                           y3="0.59402"
                           yFract="0.06622119"
                           z3="5.83751"
                           zFract="0.2487931"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10686"
                           xFract="0.81853685"
                           y3="2.85314"
                           yFract="0.3180673"
                           z3="5.97499"
                           zFract="0.24778981"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43526"
                           xFract="0.64652493"
                           y3="1.30019"
                           yFract="0.14494484"
                           z3="7.80985"
                           zFract="0.34460524"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70127"
                           xFract="0.64505604"
                           y3="3.53042"
                           yFract="0.39357029"
                           z3="8.00792"
                           zFract="0.34656634"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99274"
                           xFract="0.89416791"
                           y3="1.29253"
                           yFract="0.14409091"
                           z3="8.01003"
                           zFract="0.34667679"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2572"
                           xFract="0.89322167"
                           y3="3.51065"
                           yFract="0.39136634"
                           z3="8.16903"
                           zFract="0.34682046"/>
                     <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"
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                  <formula concise="Cl2Cu64">
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                     <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 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"/>
                     <bond atomRefs2="a64 a66" 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.14">
                  <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="1.06728"
                           xFract="0.0690126"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.33855"
                           zFract="0.24760356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36325"
                           xFract="0.07015157"
                           y3="2.85049"
                           yFract="0.31777188"
                           z3="5.53197"
                           zFract="0.2492503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65121"
                           xFract="0.31844547"
                           y3="0.62122"
                           yFract="0.06925344"
                           z3="5.53283"
                           zFract="0.24929755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93514"
                           xFract="0.31891038"
                           y3="2.84782"
                           yFract="0.31747423"
                           z3="5.69044"
                           zFract="0.24930534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19731"
                           xFract="0.14241719"
                           y3="1.26028"
                           yFract="0.14049568"
                           z3="7.51129"
                           zFract="0.34570908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4876"
                           xFract="0.1419498"
                           y3="3.51474"
                           yFract="0.39182229"
                           z3="7.73859"
                           zFract="0.34893783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80189"
                           xFract="0.39559708"
                           y3="1.2349"
                           yFract="0.13766633"
                           z3="7.73609"
                           zFract="0.34883514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13804"
                           xFract="0.39654183"
                           y3="3.54376"
                           yFract="0.39505743"
                           z3="7.91477"
                           zFract="0.34954831"/>
                     <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="3.62652"
                           xFract="0.06830398"
                           y3="5.08277"
                           yFract="0.56662587"
                           z3="5.70746"
                           zFract="0.25015125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91063"
                           xFract="0.06695488"
                           y3="7.34235"
                           yFract="0.81852325"
                           z3="5.83757"
                           zFract="0.24880682"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21821"
                           xFract="0.3191439"
                           y3="5.07709"
                           yFract="0.56599266"
                           z3="5.8407"
                           zFract="0.24896459"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51009"
                           xFract="0.31840706"
                           y3="7.33917"
                           yFract="0.81816874"
                           z3="5.97781"
                           zFract="0.24792362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84155"
                           xFract="0.14694526"
                           y3="5.78164"
                           yFract="0.64453571"
                           z3="7.81496"
                           zFract="0.34484584"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10282"
                           xFract="0.14514146"
                           y3="8.00965"
                           yFract="0.89291368"
                           z3="8.0046"
                           zFract="0.34642685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3919"
                           xFract="0.3938296"
                           y3="5.77523"
                           yFract="0.64382112"
                           z3="8.00708"
                           zFract="0.34655586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66263"
                           xFract="0.39340449"
                           y3="7.99488"
                           yFract="0.89126712"
                           z3="8.16947"
                           zFract="0.34683871"/>
                     <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="6.22247"
                           xFract="0.56830398"
                           y3="0.59765"
                           yFract="0.06662587"
                           z3="5.70746"
                           zFract="0.25015125"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50658"
                           xFract="0.56695488"
                           y3="2.85723"
                           yFract="0.31852325"
                           z3="5.83757"
                           zFract="0.24880682"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81416"
                           xFract="0.8191439"
                           y3="0.59197"
                           yFract="0.06599266"
                           z3="5.8407"
                           zFract="0.24896459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10604"
                           xFract="0.81840706"
                           y3="2.85405"
                           yFract="0.31816874"
                           z3="5.97781"
                           zFract="0.24792362"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4375"
                           xFract="0.64694526"
                           y3="1.29652"
                           yFract="0.14453571"
                           z3="7.81496"
                           zFract="0.34484584"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69877"
                           xFract="0.64514146"
                           y3="3.52453"
                           yFract="0.39291368"
                           z3="8.0046"
                           zFract="0.34642685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98785"
                           xFract="0.8938296"
                           y3="1.29011"
                           yFract="0.14382112"
                           z3="8.00708"
                           zFract="0.34655586"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25858"
                           xFract="0.89340449"
                           y3="3.50976"
                           yFract="0.39126712"
                           z3="8.16947"
                           zFract="0.34683871"/>
                     <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="8.81639"
                           xFract="0.56901299"
                           y3="5.10019"
                           yFract="0.56856784"
                           z3="5.97165"
                           zFract="0.24760317"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11236"
                           xFract="0.57015196"
                           y3="7.33561"
                           yFract="0.81777188"
                           z3="6.16508"
                           zFract="0.24925038"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40031"
                           xFract="0.81844489"
                           y3="5.10634"
                           yFract="0.56925344"
                           z3="6.16593"
                           zFract="0.24929719"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68425"
                           xFract="0.81891077"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="6.32354"
                           zFract="0.24930495"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94642"
                           xFract="0.64241758"
                           y3="5.7454"
                           yFract="0.64049568"
                           z3="8.1444"
                           zFract="0.34570916"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2367"
                           xFract="0.64194922"
                           y3="7.99986"
                           yFract="0.89182229"
                           z3="8.37169"
                           zFract="0.34893747"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55099"
                           xFract="0.8955965"
                           y3="5.72002"
                           yFract="0.63766633"
                           z3="8.3692"
                           zFract="0.34883526"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88715"
                           xFract="0.89654221"
                           y3="8.02888"
                           yFract="0.89505743"
                           z3="8.54787"
                           zFract="0.34954792"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.7431"
                           xFract="0.31096614"
                           y3="2.65659"
                           yFract="0.29615596"
                           z3="9.68483"
                           zFract="0.4385127"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="12.49221"
                           xFract="0.81096653"
                           y3="7.14171"
                           yFract="0.79615596"
                           z3="10.31794"
                           zFract="0.43851278"/>
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                  <formula concise="Cl2Cu64">
                     <atomArray count="2 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4137.849999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06874869"
                           y3="0.61373"
                           yFract="0.06841846"
                           z3="5.34154"
                           zFract="0.24775688"/>
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                           xFract="0.06985557"
                           y3="2.85354"
                           yFract="0.31811189"
                           z3="5.53378"
                           zFract="0.24933433"/>
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                           xFract="0.31858968"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.53138"
                           zFract="0.24923167"/>
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                           xFract="0.31895937"
                           y3="2.8484"
                           yFract="0.31753888"
                           z3="5.68581"
                           zFract="0.24908364"/>
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                           xFract="0.14214828"
                           y3="1.26044"
                           yFract="0.14051352"
                           z3="7.51657"
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                           xFract="0.14223027"
                           y3="3.51237"
                           yFract="0.39155809"
                           z3="7.73802"
                           zFract="0.34891047"/>
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                           xFract="0.39539645"
                           y3="1.23531"
                           yFract="0.13771203"
                           z3="7.73135"
                           zFract="0.34861628"/>
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                           xFract="0.39630231"
                           y3="3.54259"
                           yFract="0.394927"
                           z3="7.90955"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
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                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.08382"
                           yFract="0.56674292"
                           z3="5.70633"
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                           yFract="0.81874064"
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                           zFract="0.24875498"/>
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                           xFract="0.31936664"
                           y3="5.07804"
                           yFract="0.56609857"
                           z3="5.83922"
                           zFract="0.248885"/>
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                           xFract="0.31846711"
                           y3="7.33875"
                           yFract="0.81812192"
                           z3="5.9765"
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                           yFract="0.64472522"
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                           y3="8.01239"
                           yFract="0.89321913"
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                           yFract="0.89131394"
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                           yFract="0.16843362"
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                  <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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0632"
                           xFract="0.06871928"
                           y3="0.61325"
                           yFract="0.06836495"
                           z3="5.34164"
                           zFract="0.24776407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36238"
                           xFract="0.06987922"
                           y3="2.85388"
                           yFract="0.31814979"
                           z3="5.53284"
                           zFract="0.24928817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65481"
                           xFract="0.31893618"
                           y3="0.61865"
                           yFract="0.06896694"
                           z3="5.53234"
                           zFract="0.24926835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93643"
                           xFract="0.3190051"
                           y3="2.84836"
                           yFract="0.31753442"
                           z3="5.68886"
                           zFract="0.24922622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19452"
                           xFract="0.14215583"
                           y3="1.26013"
                           yFract="0.14047896"
                           z3="7.51649"
                           zFract="0.34596255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48953"
                           xFract="0.14224076"
                           y3="3.51286"
                           yFract="0.39161271"
                           z3="7.7400"
                           zFract="0.34900189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80051"
                           xFract="0.39531486"
                           y3="1.23758"
                           yFract="0.13796509"
                           z3="7.73559"
                           zFract="0.34881108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13651"
                           xFract="0.39647667"
                           y3="3.54227"
                           yFract="0.39489133"
                           z3="7.91169"
                           zFract="0.34940999"/>
                     <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="3.62566"
                           xFract="0.06818198"
                           y3="5.08347"
                           yFract="0.5667039"
                           z3="5.70523"
                           zFract="0.25004742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90971"
                           xFract="0.06682153"
                           y3="7.34315"
                           yFract="0.81861243"
                           z3="5.83627"
                           zFract="0.24874684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2203"
                           xFract="0.31938091"
                           y3="5.07646"
                           yFract="0.56592243"
                           z3="5.83784"
                           zFract="0.24882477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51072"
                           xFract="0.31851293"
                           y3="7.33836"
                           yFract="0.81807845"
                           z3="5.97547"
                           zFract="0.24781282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84103"
                           xFract="0.14682503"
                           y3="5.7829"
                           yFract="0.64467617"
                           z3="7.81734"
                           zFract="0.34495745"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10415"
                           xFract="0.14518673"
                           y3="8.01115"
                           yFract="0.8930809"
                           z3="8.00571"
                           zFract="0.34647285"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39557"
                           xFract="0.3941566"
                           y3="5.77573"
                           yFract="0.64387686"
                           z3="8.00777"
                           zFract="0.34657696"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66145"
                           xFract="0.39336039"
                           y3="7.99362"
                           yFract="0.89112666"
                           z3="8.1667"
                           zFract="0.34671362"/>
                     <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="6.22161"
                           xFract="0.56818198"
                           y3="0.59835"
                           yFract="0.0667039"
                           z3="5.70523"
                           zFract="0.25004742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50566"
                           xFract="0.56682153"
                           y3="2.85803"
                           yFract="0.31861243"
                           z3="5.83627"
                           zFract="0.24874684"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81625"
                           xFract="0.81938091"
                           y3="0.59134"
                           yFract="0.06592243"
                           z3="5.83784"
                           zFract="0.24882477"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81851293"
                           y3="2.85324"
                           yFract="0.31807845"
                           z3="5.97547"
                           zFract="0.24781282"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43698"
                           xFract="0.64682503"
                           y3="1.29778"
                           yFract="0.14467617"
                           z3="7.81734"
                           zFract="0.34495745"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7001"
                           xFract="0.64518673"
                           y3="3.52603"
                           yFract="0.3930809"
                           z3="8.00571"
                           zFract="0.34647285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99152"
                           xFract="0.8941566"
                           y3="1.29061"
                           yFract="0.14387686"
                           z3="8.00777"
                           zFract="0.34657696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2574"
                           xFract="0.89336039"
                           y3="3.5085"
                           yFract="0.39112666"
                           z3="8.1667"
                           zFract="0.34671362"/>
                     <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"
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56871966"
                           y3="5.09837"
                           yFract="0.56836495"
                           z3="5.97474"
                           zFract="0.24776368"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11148"
                           xFract="0.56987864"
                           y3="7.3390"
                           yFract="0.81814979"
                           z3="6.16595"
                           zFract="0.24928828"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40392"
                           xFract="0.81893656"
                           y3="5.10377"
                           yFract="0.56896694"
                           z3="6.16545"
                           zFract="0.24926844"/>
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                           id="a60"
                           x3="12.68553"
                           xFract="0.81900452"
                           y3="7.33348"
                           yFract="0.81753442"
                           z3="6.32197"
                           zFract="0.24922633"/>
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                           xFract="0.64215621"
                           y3="5.74525"
                           yFract="0.64047896"
                           z3="8.1496"
                           zFract="0.34596264"/>
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                           id="a62"
                           x3="11.23864"
                           xFract="0.64224115"
                           y3="7.99798"
                           yFract="0.89161271"
                           z3="8.37311"
                           zFract="0.34900197"/>
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                           id="a63"
                           x3="12.54961"
                           xFract="0.89531428"
                           y3="5.7227"
                           yFract="0.63796509"
                           z3="8.3687"
                           zFract="0.34881119"/>
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                           x3="13.88562"
                           xFract="0.89647706"
                           y3="8.02739"
                           yFract="0.89489133"
                           z3="8.5448"
                           zFract="0.34941007"/>
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                           x3="4.74235"
                           xFract="0.31085755"
                           y3="2.65724"
                           yFract="0.29622842"
                           z3="9.68477"
                           zFract="0.43851095"/>
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                           xFract="0.81085794"
                           y3="7.14236"
                           yFract="0.79622842"
                           z3="10.31788"
                           zFract="0.43851103"/>
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                     <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"/>
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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"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a66" 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.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06246"
                           xFract="0.06868273"
                           y3="0.61262"
                           yFract="0.06829472"
                           z3="5.34175"
                           zFract="0.24777244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36294"
                           xFract="0.06990892"
                           y3="2.85432"
                           yFract="0.31819884"
                           z3="5.53164"
                           zFract="0.24922924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65903"
                           xFract="0.31938242"
                           y3="0.61796"
                           yFract="0.06889002"
                           z3="5.53357"
                           zFract="0.24931532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.31906353"
                           y3="2.8483"
                           yFract="0.31752774"
                           z3="5.69278"
                           zFract="0.2494095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1944"
                           xFract="0.14216588"
                           y3="1.25974"
                           yFract="0.14043548"
                           z3="7.51639"
                           zFract="0.34595884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49004"
                           xFract="0.14225507"
                           y3="3.51349"
                           yFract="0.39168294"
                           z3="7.74255"
                           zFract="0.34911959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80109"
                           xFract="0.39520877"
                           y3="1.2405"
                           yFract="0.13829061"
                           z3="7.74104"
                           zFract="0.34906149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13861"
                           xFract="0.39670299"
                           y3="3.54185"
                           yFract="0.39484451"
                           z3="7.91444"
                           zFract="0.34953429"/>
                     <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="3.62483"
                           xFract="0.06812785"
                           y3="5.0830"
                           yFract="0.56665151"
                           z3="5.70383"
                           zFract="0.24998459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9083"
                           xFract="0.06676797"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="5.8359"
                           zFract="0.24873595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21932"
                           xFract="0.31939947"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.83607"
                           zFract="0.24874755"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51103"
                           xFract="0.31857067"
                           y3="7.33786"
                           yFract="0.81802271"
                           z3="5.97415"
                           zFract="0.24775052"/>
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                           id="a29"
                           x3="4.84169"
                           xFract="0.14691992"
                           y3="5.78234"
                           yFract="0.64461375"
                           z3="7.82345"
                           zFract="0.34524456"/>
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                           id="a30"
                           x3="6.10436"
                           xFract="0.14529476"
                           y3="8.00957"
                           yFract="0.89290476"
                           z3="8.00515"
                           zFract="0.34644847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39738"
                           xFract="0.39437599"
                           y3="5.77493"
                           yFract="0.64378768"
                           z3="8.00691"
                           zFract="0.34653253"/>
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                           id="a32"
                           x3="8.66075"
                           xFract="0.39341268"
                           y3="7.99146"
                           yFract="0.89088586"
                           z3="8.1634"
                           zFract="0.34656365"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.22078"
                           xFract="0.56812785"
                           y3="0.59788"
                           yFract="0.06665151"
                           z3="5.70383"
                           zFract="0.24998459"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50425"
                           xFract="0.56676797"
                           y3="2.85654"
                           yFract="0.31844633"
                           z3="5.8359"
                           zFract="0.24873595"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81527"
                           xFract="0.81939947"
                           y3="0.5893"
                           yFract="0.06569501"
                           z3="5.83607"
                           zFract="0.24874755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10698"
                           xFract="0.81857067"
                           y3="2.85274"
                           yFract="0.31802271"
                           z3="5.97415"
                           zFract="0.24775052"/>
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                           id="a45"
                           x3="7.43764"
                           xFract="0.64691992"
                           y3="1.29722"
                           yFract="0.14461375"
                           z3="7.82345"
                           zFract="0.34524456"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70031"
                           xFract="0.64529476"
                           y3="3.52445"
                           yFract="0.39290476"
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                           zFract="0.34644847"/>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 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"/>
                     <bond atomRefs2="a64 a66" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06113"
                           xFract="0.06871965"
                           y3="0.60964"
                           yFract="0.06796251"
                           z3="5.34449"
                           zFract="0.24791044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36505"
                           xFract="0.07014731"
                           y3="2.8537"
                           yFract="0.31812973"
                           z3="5.5332"
                           zFract="0.24929774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66084"
                           xFract="0.31957793"
                           y3="0.61759"
                           yFract="0.06884877"
                           z3="5.53509"
                           zFract="0.24938239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93717"
                           xFract="0.31907274"
                           y3="2.84843"
                           yFract="0.31754223"
                           z3="5.69243"
                           zFract="0.24939229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19485"
                           xFract="0.1422999"
                           y3="1.25811"
                           yFract="0.14025377"
                           z3="7.51924"
                           zFract="0.34609464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48854"
                           xFract="0.14201789"
                           y3="3.51515"
                           yFract="0.391868"
                           z3="7.74436"
                           zFract="0.34920649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80052"
                           xFract="0.39504039"
                           y3="1.24254"
                           yFract="0.13851803"
                           z3="7.7439"
                           zFract="0.34919458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13943"
                           xFract="0.39687222"
                           y3="3.54023"
                           yFract="0.39466391"
                           z3="7.91357"
                           zFract="0.34949361"/>
                     <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="3.62654"
                           xFract="0.0682254"
                           y3="5.08422"
                           yFract="0.56678751"
                           z3="5.70925"
                           zFract="0.25023317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90838"
                           xFract="0.06693286"
                           y3="7.33883"
                           yFract="0.81813084"
                           z3="5.83825"
                           zFract="0.24885125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21907"
                           xFract="0.31930422"
                           y3="5.0757"
                           yFract="0.5658377"
                           z3="5.83772"
                           zFract="0.24882393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51028"
                           xFract="0.31858146"
                           y3="7.33636"
                           yFract="0.81785549"
                           z3="5.97077"
                           zFract="0.24759583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84284"
                           xFract="0.14703719"
                           y3="5.78223"
                           yFract="0.64460148"
                           z3="7.82403"
                           zFract="0.34526878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1065"
                           xFract="0.14552662"
                           y3="8.00912"
                           yFract="0.89285459"
                           z3="8.00542"
                           zFract="0.34645578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39999"
                           xFract="0.3947138"
                           y3="5.77339"
                           yFract="0.643616"
                           z3="8.0060"
                           zFract="0.34648466"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66211"
                           xFract="0.39346473"
                           y3="7.99289"
                           yFract="0.89104528"
                           z3="8.16013"
                           zFract="0.34640316"/>
                     <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="6.22249"
                           xFract="0.5682254"
                           y3="0.5991"
                           yFract="0.06678751"
                           z3="5.70925"
                           zFract="0.25023317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50433"
                           xFract="0.56693286"
                           y3="2.85371"
                           yFract="0.31813084"
                           z3="5.83825"
                           zFract="0.24885125"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81502"
                           xFract="0.81930422"
                           y3="0.59058"
                           yFract="0.0658377"
                           z3="5.83772"
                           zFract="0.24882393"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10623"
                           xFract="0.81858146"
                           y3="2.85124"
                           yFract="0.31785549"
                           z3="5.97077"
                           zFract="0.24759583"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43879"
                           xFract="0.64703719"
                           y3="1.29711"
                           yFract="0.14460148"
                           z3="7.82403"
                           zFract="0.34526878"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70245"
                           xFract="0.64552662"
                           y3="3.5240"
                           yFract="0.39285459"
                           z3="8.00542"
                           zFract="0.34645578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99594"
                           xFract="0.8947138"
                           y3="1.28827"
                           yFract="0.143616"
                           z3="8.0060"
                           zFract="0.34648466"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25806"
                           xFract="0.89346473"
                           y3="3.50777"
                           yFract="0.39104528"
                           z3="8.16013"
                           zFract="0.34640316"/>
                     <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="8.81024"
                           xFract="0.56872003"
                           y3="5.09476"
                           yFract="0.56796251"
                           z3="5.9776"
                           zFract="0.24791053"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11416"
                           xFract="0.5701477"
                           y3="7.33882"
                           yFract="0.81812973"
                           z3="6.16631"
                           zFract="0.24929782"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40995"
                           xFract="0.81957831"
                           y3="5.10271"
                           yFract="0.56884877"
                           z3="6.1682"
                           zFract="0.24938247"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68627"
                           xFract="0.81907216"
                           y3="7.33355"
                           yFract="0.81754223"
                           z3="6.32554"
                           zFract="0.2493924"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94396"
                           xFract="0.64230029"
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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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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.06777522"
                           z3="5.34604"
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                           y3="2.85336"
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                           z3="5.53408"
                           zFract="0.24933634"/>
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                           y3="0.61739"
                           yFract="0.06882648"
                           z3="5.53595"
                           zFract="0.2494203"/>
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                           y3="2.84851"
                           yFract="0.31755115"
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                           yFract="0.1401501"
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                           yFract="0.39197279"
                           z3="7.74538"
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                           yFract="0.13864623"
                           z3="7.74551"
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                           y3="3.5393"
                           yFract="0.39456023"
                           z3="7.91308"
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                           yFract="0.66843362"
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                           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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                     <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 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"/>
                     <bond atomRefs2="a64 a66" 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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06065"
                           xFract="0.06873322"
                           y3="0.60856"
                           yFract="0.06784211"
                           z3="5.34549"
                           zFract="0.24796078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36582"
                           xFract="0.07023396"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.53377"
                           zFract="0.24932276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6615"
                           xFract="0.31964894"
                           y3="0.61746"
                           yFract="0.06883428"
                           z3="5.53565"
                           zFract="0.2494071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93723"
                           xFract="0.31907576"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6923"
                           zFract="0.2493859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19502"
                           xFract="0.14234965"
                           y3="1.25751"
                           yFract="0.14018688"
                           z3="7.52027"
                           zFract="0.34614371"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4880"
                           xFract="0.14193238"
                           y3="3.51575"
                           yFract="0.39193489"
                           z3="7.74502"
                           zFract="0.34923816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80031"
                           xFract="0.394979"
                           y3="1.24328"
                           yFract="0.13860053"
                           z3="7.74494"
                           zFract="0.34924298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13973"
                           xFract="0.39693453"
                           y3="3.53963"
                           yFract="0.39459702"
                           z3="7.91325"
                           zFract="0.34947866"/>
                     <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="3.62717"
                           xFract="0.06826186"
                           y3="5.08466"
                           yFract="0.56683656"
                           z3="5.71122"
                           zFract="0.2503235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90841"
                           xFract="0.06699295"
                           y3="7.3378"
                           yFract="0.81801602"
                           z3="5.8391"
                           zFract="0.24889296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21898"
                           xFract="0.31926942"
                           y3="5.07617"
                           yFract="0.5658901"
                           z3="5.83832"
                           zFract="0.24885169"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51001"
                           xFract="0.31858591"
                           y3="7.33581"
                           yFract="0.81779417"
                           z3="5.96955"
                           zFract="0.24754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84326"
                           xFract="0.14708001"
                           y3="5.78219"
                           yFract="0.64459702"
                           z3="7.82424"
                           zFract="0.34527753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10727"
                           xFract="0.14560993"
                           y3="8.00896"
                           yFract="0.89283676"
                           z3="8.00552"
                           zFract="0.34645854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40094"
                           xFract="0.39483673"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.00567"
                           zFract="0.3464673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6626"
                           xFract="0.39348322"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.15894"
                           zFract="0.34634477"/>
                     <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="6.22312"
                           xFract="0.56826186"
                           y3="0.59954"
                           yFract="0.06683656"
                           z3="5.71122"
                           zFract="0.2503235"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50436"
                           xFract="0.56699295"
                           y3="2.85268"
                           yFract="0.31801602"
                           z3="5.8391"
                           zFract="0.24889296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81493"
                           xFract="0.81926942"
                           y3="0.59105"
                           yFract="0.0658901"
                           z3="5.83832"
                           zFract="0.24885169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10596"
                           xFract="0.81858591"
                           y3="2.85069"
                           yFract="0.31779417"
                           z3="5.96955"
                           zFract="0.24754"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43921"
                           xFract="0.64708001"
                           y3="1.29707"
                           yFract="0.14459702"
                           z3="7.82424"
                           zFract="0.34527753"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70322"
                           xFract="0.64560993"
                           y3="3.52384"
                           yFract="0.39283676"
                           z3="8.00552"
                           zFract="0.34645854"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99689"
                           xFract="0.89483673"
                           y3="1.28771"
                           yFract="0.14355357"
                           z3="8.00567"
                           zFract="0.3464673"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25855"
                           xFract="0.89348322"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.15894"
                           zFract="0.34634477"/>
                     <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="8.80976"
                           xFract="0.56873361"
                           y3="5.09368"
                           yFract="0.56784211"
                           z3="5.9786"
                           zFract="0.24796087"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11493"
                           xFract="0.57023435"
                           y3="7.3386"
                           yFract="0.8181052"
                           z3="6.16688"
                           zFract="0.24932284"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41061"
                           xFract="0.81964933"
                           y3="5.10258"
                           yFract="0.56883428"
                           z3="6.16876"
                           zFract="0.24940718"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68633"
                           xFract="0.81907518"
                           y3="7.3336"
                           yFract="0.8175478"
                           z3="6.32541"
                           zFract="0.24938601"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94412"
                           xFract="0.64234907"
                           y3="5.74263"
                           yFract="0.64018688"
                           z3="8.15338"
                           zFract="0.34614382"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2371"
                           xFract="0.6419318"
                           y3="8.00087"
                           yFract="0.89193489"
                           z3="8.37813"
                           zFract="0.34923828"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54942"
                           xFract="0.89497939"
                           y3="5.7284"
                           yFract="0.63860053"
                           z3="8.37804"
                           zFract="0.34924259"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88884"
                           xFract="0.89693492"
                           y3="8.02475"
                           yFract="0.89459702"
                           z3="8.54636"
                           zFract="0.34947874"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.71742"
                           xFract="0.30666127"
                           y3="2.68941"
                           yFract="0.29981472"
                           z3="9.69433"
                           zFract="0.43897991"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="12.46652"
                           xFract="0.80666069"
                           y3="7.17453"
                           yFract="0.79981472"
                           z3="10.32744"
                           zFract="0.43898002"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" 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.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06269"
                           xFract="0.06895929"
                           y3="0.60804"
                           yFract="0.06778414"
                           z3="5.34513"
                           zFract="0.24793879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36642"
                           xFract="0.07040636"
                           y3="2.85142"
                           yFract="0.31787555"
                           z3="5.53472"
                           zFract="0.24936926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65924"
                           xFract="0.3194116"
                           y3="0.6178"
                           yFract="0.06887218"
                           z3="5.53463"
                           zFract="0.24936496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93715"
                           xFract="0.31902583"
                           y3="2.84924"
                           yFract="0.31763253"
                           z3="5.69003"
                           zFract="0.24927783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1964"
                           xFract="0.14246195"
                           y3="1.25789"
                           yFract="0.14022925"
                           z3="7.52229"
                           zFract="0.34623434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48696"
                           xFract="0.14181019"
                           y3="3.51614"
                           yFract="0.39197836"
                           z3="7.74627"
                           zFract="0.34929945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7991"
                           xFract="0.394691"
                           y3="1.24636"
                           yFract="0.13894389"
                           z3="7.74607"
                           zFract="0.34929461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13821"
                           xFract="0.39688145"
                           y3="3.53794"
                           yFract="0.39440862"
                           z3="7.91261"
                           zFract="0.34945569"/>
                     <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"/>
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                           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="3.62751"
                           xFract="0.06831694"
                           y3="5.08426"
                           yFract="0.56679197"
                           z3="5.71307"
                           zFract="0.25041041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9088"
                           xFract="0.06693347"
                           y3="7.33955"
                           yFract="0.81821111"
                           z3="5.83893"
                           zFract="0.2488809"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22071"
                           xFract="0.31948219"
                           y3="5.07535"
                           yFract="0.56579869"
                           z3="5.83866"
                           zFract="0.2488641"/>
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                           id="a28"
                           x3="7.51142"
                           xFract="0.31875552"
                           y3="7.33521"
                           yFract="0.81772728"
                           z3="5.97027"
                           zFract="0.24757088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84427"
                           xFract="0.14716154"
                           y3="5.78248"
                           yFract="0.64462935"
                           z3="7.82447"
                           zFract="0.34528498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10936"
                           xFract="0.14587915"
                           y3="8.00775"
                           yFract="0.89270187"
                           z3="8.00713"
                           zFract="0.34653044"/>
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                           id="a31"
                           x3="7.40153"
                           xFract="0.39485988"
                           y3="5.77344"
                           yFract="0.64362158"
                           z3="8.0065"
                           zFract="0.34650371"/>
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                           id="a32"
                           x3="8.66344"
                           xFract="0.39351333"
                           y3="7.99433"
                           yFract="0.89120581"
                           z3="8.15969"
                           zFract="0.34637617"/>
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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"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.59914"
                           yFract="0.06679197"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <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"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <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 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"/>
                     <bond atomRefs2="a64 a66" 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.24">
                  <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="1.06479"
                           xFract="0.06913619"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.34512"
                           zFract="0.24793148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36581"
                           xFract="0.07032351"
                           y3="2.85185"
                           yFract="0.31792349"
                           z3="5.53508"
                           zFract="0.24938728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65858"
                           xFract="0.31937612"
                           y3="0.61729"
                           yFract="0.06881533"
                           z3="5.5341"
                           zFract="0.24934273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93684"
                           xFract="0.31900697"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.6890"
                           zFract="0.2492305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19645"
                           xFract="0.14244568"
                           y3="1.25827"
                           yFract="0.14027161"
                           z3="7.52359"
                           zFract="0.34629485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4849"
                           xFract="0.14148056"
                           y3="3.51849"
                           yFract="0.39224034"
                           z3="7.74539"
                           zFract="0.34925998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79876"
                           xFract="0.39459038"
                           y3="1.24758"
                           yFract="0.13907989"
                           z3="7.74434"
                           zFract="0.34921198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1385"
                           xFract="0.39691781"
                           y3="3.53779"
                           yFract="0.3943919"
                           z3="7.91129"
                           zFract="0.34939287"/>
                     <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="3.62577"
                           xFract="0.0681604"
                           y3="5.08405"
                           yFract="0.56676856"
                           z3="5.71276"
                           zFract="0.25040117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9102"
                           xFract="0.06699606"
                           y3="7.34086"
                           yFract="0.81835715"
                           z3="5.83888"
                           zFract="0.24887231"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22256"
                           xFract="0.31965824"
                           y3="5.0754"
                           yFract="0.56580426"
                           z3="5.83853"
                           zFract="0.24885255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51337"
                           xFract="0.31896956"
                           y3="7.33475"
                           yFract="0.817676"
                           z3="5.97237"
                           zFract="0.24766504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84517"
                           xFract="0.14719245"
                           y3="5.78349"
                           yFract="0.64474195"
                           z3="7.82417"
                           zFract="0.34526655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1098"
                           xFract="0.14593224"
                           y3="8.00756"
                           yFract="0.89268069"
                           z3="8.00871"
                           zFract="0.34660399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40243"
                           xFract="0.3949752"
                           y3="5.77293"
                           yFract="0.64356472"
                           z3="8.0077"
                           zFract="0.34655855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66418"
                           xFract="0.39353599"
                           y3="7.99521"
                           yFract="0.89130391"
                           z3="8.16188"
                           zFract="0.34647582"/>
                     <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="6.22172"
                           xFract="0.5681604"
                           y3="0.59893"
                           yFract="0.06676856"
                           z3="5.71276"
                           zFract="0.25040117"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50615"
                           xFract="0.56699606"
                           y3="2.85574"
                           yFract="0.31835715"
                           z3="5.83888"
                           zFract="0.24887231"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81851"
                           xFract="0.81965824"
                           y3="0.59028"
                           yFract="0.06580426"
                           z3="5.83853"
                           zFract="0.24885255"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10932"
                           xFract="0.81896956"
                           y3="2.84963"
                           yFract="0.317676"
                           z3="5.97237"
                           zFract="0.24766504"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44112"
                           xFract="0.64719245"
                           y3="1.29837"
                           yFract="0.14474195"
                           z3="7.82417"
                           zFract="0.34526655"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70575"
                           xFract="0.64593224"
                           y3="3.52244"
                           yFract="0.39268069"
                           z3="8.00871"
                           zFract="0.34660399"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99838"
                           xFract="0.8949752"
                           y3="1.28781"
                           yFract="0.14356472"
                           z3="8.0077"
                           zFract="0.34655855"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26013"
                           xFract="0.89353599"
                           y3="3.51009"
                           yFract="0.39130391"
                           z3="8.16188"
                           zFract="0.34647582"/>
                     <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"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31759908"
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                           z3="7.74385"
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                           yFract="0.3943997"
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                           z3="1.74864"
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                     <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 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"/>
                     <bond atomRefs2="a64 a66" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06582"
                           xFract="0.06921687"
                           y3="0.60885"
                           yFract="0.06787444"
                           z3="5.34572"
                           zFract="0.24795623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36551"
                           xFract="0.0702462"
                           y3="2.85272"
                           yFract="0.31802048"
                           z3="5.53495"
                           zFract="0.24938056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65837"
                           xFract="0.31935805"
                           y3="0.61725"
                           yFract="0.06881087"
                           z3="5.53451"
                           zFract="0.24936273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93669"
                           xFract="0.31895471"
                           y3="2.84972"
                           yFract="0.31768604"
                           z3="5.68933"
                           zFract="0.24924535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1960"
                           xFract="0.14237997"
                           y3="1.25867"
                           yFract="0.1403162"
                           z3="7.52351"
                           zFract="0.34629171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48479"
                           xFract="0.14138885"
                           y3="3.51995"
                           yFract="0.3924031"
                           z3="7.74392"
                           zFract="0.34918855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79889"
                           xFract="0.39450188"
                           y3="1.2494"
                           yFract="0.13928278"
                           z3="7.74258"
                           zFract="0.34912559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13867"
                           xFract="0.39691148"
                           y3="3.5382"
                           yFract="0.39443761"
                           z3="7.91055"
                           zFract="0.3493568"/>
                     <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="3.62642"
                           xFract="0.06815993"
                           y3="5.08519"
                           yFract="0.56689565"
                           z3="5.71087"
                           zFract="0.25030828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91119"
                           xFract="0.06711397"
                           y3="7.34046"
                           yFract="0.81831255"
                           z3="5.83875"
                           zFract="0.248864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2222"
                           xFract="0.31956347"
                           y3="5.07648"
                           yFract="0.56592466"
                           z3="5.83806"
                           zFract="0.24882962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51363"
                           xFract="0.31899192"
                           y3="7.3348"
                           yFract="0.81768158"
                           z3="5.97371"
                           zFract="0.24772739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84506"
                           xFract="0.14712851"
                           y3="5.78445"
                           yFract="0.64484897"
                           z3="7.82267"
                           zFract="0.34519454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10967"
                           xFract="0.14587414"
                           y3="8.00838"
                           yFract="0.8927721"
                           z3="8.00935"
                           zFract="0.34663317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40316"
                           xFract="0.39507909"
                           y3="5.77233"
                           yFract="0.64349783"
                           z3="8.00864"
                           zFract="0.34660176"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66317"
                           xFract="0.39342337"
                           y3="7.99548"
                           yFract="0.89133401"
                           z3="8.16368"
                           zFract="0.34656315"/>
                     <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="6.22237"
                           xFract="0.56815993"
                           y3="0.60007"
                           yFract="0.06689565"
                           z3="5.71087"
                           zFract="0.25030828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50714"
                           xFract="0.56711397"
                           y3="2.85534"
                           yFract="0.31831255"
                           z3="5.83875"
                           zFract="0.248864"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81815"
                           xFract="0.81956347"
                           y3="0.59136"
                           yFract="0.06592466"
                           z3="5.83806"
                           zFract="0.24882962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10958"
                           xFract="0.81899192"
                           y3="2.84968"
                           yFract="0.31768158"
                           z3="5.97371"
                           zFract="0.24772739"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44101"
                           xFract="0.64712851"
                           y3="1.29933"
                           yFract="0.14484897"
                           z3="7.82267"
                           zFract="0.34519454"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70562"
                           xFract="0.64587414"
                           y3="3.52326"
                           yFract="0.3927721"
                           z3="8.00935"
                           zFract="0.34663317"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99911"
                           xFract="0.89507909"
                           y3="1.28721"
                           yFract="0.14349783"
                           z3="8.00864"
                           zFract="0.34660176"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25912"
                           xFract="0.89342337"
                           y3="3.51036"
                           yFract="0.39133401"
                           z3="8.16368"
                           zFract="0.34656315"/>
                     <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="8.81493"
                           xFract="0.56921726"
                           y3="5.09397"
                           yFract="0.56787444"
                           z3="5.97882"
                           zFract="0.24795584"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11462"
                           xFract="0.57024659"
                           y3="7.33784"
                           yFract="0.81802048"
                           z3="6.16806"
                           zFract="0.24938064"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40747"
                           xFract="0.81935747"
                           y3="5.10237"
                           yFract="0.56881087"
                           z3="6.16762"
                           zFract="0.24936285"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68579"
                           xFract="0.81895413"
                           y3="7.33484"
                           yFract="0.81768604"
                           z3="6.32244"
                           zFract="0.24924547"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9451"
                           xFract="0.64237939"
                           y3="5.74379"
                           yFract="0.6403162"
                           z3="8.15662"
                           zFract="0.34629182"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23389"
                           xFract="0.64138827"
                           y3="8.00507"
                           yFract="0.8924031"
                           z3="8.37703"
                           zFract="0.34918866"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54799"
                           xFract="0.8945013"
                           y3="5.73452"
                           yFract="0.63928278"
                           z3="8.37568"
                           zFract="0.34912523"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88778"
                           xFract="0.89691187"
                           y3="8.02332"
                           yFract="0.89443761"
                           z3="8.54365"
                           zFract="0.34935641"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69651"
                           xFract="0.30366766"
                           y3="2.70692"
                           yFract="0.30176673"
                           z3="9.68929"
                           zFract="0.43877336"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="12.44562"
                           xFract="0.80366805"
                           y3="7.19204"
                           yFract="0.80176673"
                           z3="10.3224"
                           zFract="0.43877345"/>
                  </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"/>
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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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06605"
                           xFract="0.06923577"
                           y3="0.60891"
                           yFract="0.06788113"
                           z3="5.34592"
                           zFract="0.24796489"/>
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                           x3="2.36548"
                           xFract="0.07023053"
                           y3="2.85295"
                           yFract="0.31804612"
                           z3="5.5349"
                           zFract="0.24937791"/>
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                           x3="3.6583"
                           xFract="0.31934906"
                           y3="0.61729"
                           yFract="0.06881533"
                           z3="5.53468"
                           zFract="0.24937088"/>
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                           x3="4.93666"
                           xFract="0.31893626"
                           y3="2.8500"
                           yFract="0.31771725"
                           z3="5.68949"
                           zFract="0.24925252"/>
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                           xFract="0.14235977"
                           y3="1.25879"
                           yFract="0.14032958"
                           z3="7.52341"
                           zFract="0.3462872"/>
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                           xFract="0.14138172"
                           y3="3.52027"
                           yFract="0.39243878"
                           z3="7.7435"
                           zFract="0.34916789"/>
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                           x3="4.79893"
                           xFract="0.39447188"
                           y3="1.25001"
                           yFract="0.13935079"
                           z3="7.74212"
                           zFract="0.34910276"/>
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                           x3="6.13867"
                           xFract="0.39690482"
                           y3="3.53832"
                           yFract="0.39445098"
                           z3="7.91038"
                           zFract="0.34934859"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06817486"
                           y3="5.0856"
                           yFract="0.56694135"
                           z3="5.71026"
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                           xFract="0.0671498"
                           y3="7.34025"
                           yFract="0.81828914"
                           z3="5.83871"
                           zFract="0.24886174"/>
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                           xFract="0.31951931"
                           y3="5.07684"
                           yFract="0.56596479"
                           z3="5.83791"
                           zFract="0.24882267"/>
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                           xFract="0.31898431"
                           y3="7.33485"
                           yFract="0.81768715"
                           z3="5.97402"
                           zFract="0.24774206"/>
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                           x3="4.84497"
                           xFract="0.14710537"
                           y3="5.78471"
                           yFract="0.64487795"
                           z3="7.82217"
                           zFract="0.34517079"/>
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                           xFract="0.14585513"
                           y3="8.00867"
                           yFract="0.89280443"
                           z3="8.00948"
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                           x3="7.40335"
                           xFract="0.39510634"
                           y3="5.77217"
                           yFract="0.64348"
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                           xFract="0.39338152"
                           y3="7.99552"
                           yFract="0.89133847"
                           z3="8.16415"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           z3="7.52333"
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                           z3="7.74097"
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                           zFract="0.05000415"/>
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           zFract="0.1500042"/>
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                           yFract="0.81771056"
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                           y3="7.99597"
                           yFract="0.89138864"
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" 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 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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 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"/>
                     <bond atomRefs2="a64 a66" 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:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.00184936</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.00485394</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-90.00285089</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5661</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8782324E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06554"
                        xFract="0.06917981"
                        y3="0.60903"
                        yFract="0.0678945"
                        z3="5.34587"
                        zFract="0.24796381"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36543"
                        xFract="0.07017905"
                        y3="2.85379"
                        yFract="0.31813976"
                        z3="5.53513"
                        zFract="0.24938749"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65875"
                        xFract="0.31936979"
                        y3="0.6177"
                        yFract="0.06886103"
                        z3="5.53492"
                        zFract="0.24938022"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93713"
                        xFract="0.31892727"
                        y3="2.85098"
                        yFract="0.3178265"
                        z3="5.68913"
                        zFract="0.24923255"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19597"
                        xFract="0.14231487"
                        y3="1.25979"
                        yFract="0.14044106"
                        z3="7.52333"
                        zFract="0.34628144"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48466"
                        xFract="0.14128355"
                        y3="3.52162"
                        yFract="0.39258927"
                        z3="7.74199"
                        zFract="0.34909514"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79882"
                        xFract="0.39441349"
                        y3="1.25087"
                        yFract="0.13944666"
                        z3="7.74097"
                        zFract="0.34904742"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13857"
                        xFract="0.39685072"
                        y3="3.53912"
                        yFract="0.39454017"
                        z3="7.91013"
                        zFract="0.34933575"/>
                  <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="3.62732"
                        xFract="0.06817085"
                        y3="5.08656"
                        yFract="0.56704837"
                        z3="5.70875"
                        zFract="0.25020343"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91132"
                        xFract="0.067071"
                        y3="7.34146"
                        yFract="0.81842403"
                        z3="5.83818"
                        zFract="0.24883508"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22273"
                        xFract="0.31958693"
                        y3="5.07698"
                        yFract="0.5659804"
                        z3="5.83741"
                        zFract="0.24879661"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51327"
                        xFract="0.31894268"
                        y3="7.33506"
                        yFract="0.81771056"
                        z3="5.97406"
                        zFract="0.24774449"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.84459"
                        xFract="0.14703365"
                        y3="5.78534"
                        yFract="0.64494818"
                        z3="7.82154"
                        zFract="0.34514113"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10921"
                        xFract="0.14580912"
                        y3="8.00875"
                        yFract="0.89281335"
                        z3="8.00977"
                        zFract="0.34665368"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40291"
                        xFract="0.39506381"
                        y3="5.77217"
                        yFract="0.64348"
                        z3="8.00944"
                        zFract="0.34664047"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6621"
                        xFract="0.39329273"
                        y3="7.99597"
                        yFract="0.89138864"
                        z3="8.16478"
                        zFract="0.34661729"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
