<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-03T17:42:50.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-1.30521292"
                        xFract="0.168434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.94935742"
                        xFract="0.168434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-2.59834492"
                        xFract="0.418434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-3.24248942"
                        xFract="0.418434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.886392"
                        xFract="0.2434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-2.5305365"
                        xFract="0.2434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-3.179524"
                        xFract="0.4934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-3.8236685"
                        xFract="0.4934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.52701136"
                        xFract="0.06770642"
                        y3="-0.30775714"
                        yFract="0.06861737"
                        z3="5.24666497"
                        zFract="0.24941279"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17574261"
                        xFract="0.06776908"
                        y3="-1.43645723"
                        yFract="0.32027175"
                        z3="5.16645143"
                        zFract="0.24938773"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82935081"
                        xFract="0.31955504"
                        y3="-0.3071399"
                        yFract="0.06847975"
                        z3="5.16723341"
                        zFract="0.24942451"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.46943574"
                        xFract="0.31839454"
                        y3="-1.43180239"
                        yFract="0.31923391"
                        z3="5.06183053"
                        zFract="0.24818009"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.11763499"
                        xFract="0.14371064"
                        y3="-0.65153284"
                        yFract="0.14526542"
                        z3="7.21121449"
                        zFract="0.34431889"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75224393"
                        xFract="0.14151533"
                        y3="-1.7759805"
                        yFract="0.39597168"
                        z3="7.21825414"
                        zFract="0.34835993"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.40803918"
                        xFract="0.39425758"
                        y3="-0.64185983"
                        yFract="0.14310873"
                        z3="7.219444"
                        zFract="0.34841423"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.05964776"
                        xFract="0.39432244"
                        y3="-1.77554876"
                        yFract="0.39587542"
                        z3="7.13880852"
                        zFract="0.34838591"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.59350192"
                        xFract="0.168434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-3.23764642"
                        xFract="0.168434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-3.88663392"
                        xFract="0.418434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-4.53077842"
                        xFract="0.418434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-3.174681"
                        xFract="0.2434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.8188255"
                        xFract="0.2434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-4.467813"
                        xFract="0.4934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-5.1119575"
                        xFract="0.4934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-1.81530036"
                        xFract="0.06770642"
                        y3="-2.55031714"
                        yFract="0.56861737"
                        z3="5.08838797"
                        zFract="0.24941279"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46403161"
                        xFract="0.06776908"
                        y3="-3.67901723"
                        yFract="0.82027175"
                        z3="5.00817443"
                        zFract="0.24938773"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11763981"
                        xFract="0.31955504"
                        y3="-2.5496999"
                        yFract="0.56847975"
                        z3="5.00895641"
                        zFract="0.24942451"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75772474"
                        xFract="0.31839454"
                        y3="-3.67436239"
                        yFract="0.81923391"
                        z3="4.90355353"
                        zFract="0.24818009"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.40592399"
                        xFract="0.14371064"
                        y3="-2.89409284"
                        yFract="0.64526542"
                        z3="7.05293749"
                        zFract="0.34431889"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04053293"
                        xFract="0.14151533"
                        y3="-4.0185405"
                        yFract="0.89597168"
                        z3="7.05997714"
                        zFract="0.34835993"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69632818"
                        xFract="0.39425758"
                        y3="-2.88441983"
                        yFract="0.64310873"
                        z3="7.061167"
                        zFract="0.34841423"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.34793676"
                        xFract="0.39432244"
                        y3="-4.01810876"
                        yFract="0.89587542"
                        z3="6.98053152"
                        zFract="0.34838591"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-3.89147692"
                        xFract="0.668434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-4.53562142"
                        xFract="0.668434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-5.18460892"
                        xFract="0.918434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.82875342"
                        xFract="0.918434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-4.472656"
                        xFract="0.7434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-5.1168005"
                        xFract="0.7434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-5.765788"
                        xFract="0.9934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-6.4099325"
                        xFract="0.9934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.11327536"
                        xFract="0.56770642"
                        y3="-0.30775714"
                        yFract="0.06861737"
                        z3="5.08838797"
                        zFract="0.24941279"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.76200661"
                        xFract="0.56776908"
                        y3="-1.43645723"
                        yFract="0.32027175"
                        z3="5.00817443"
                        zFract="0.24938773"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.41561481"
                        xFract="0.81955504"
                        y3="-0.3071399"
                        yFract="0.06847975"
                        z3="5.00895641"
                        zFract="0.24942451"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.05569974"
                        xFract="0.81839454"
                        y3="-1.43180239"
                        yFract="0.31923391"
                        z3="4.90355353"
                        zFract="0.24818009"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.70389899"
                        xFract="0.64371064"
                        y3="-0.65153284"
                        yFract="0.14526542"
                        z3="7.05293749"
                        zFract="0.34431889"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.33850793"
                        xFract="0.64151533"
                        y3="-1.7759805"
                        yFract="0.39597168"
                        z3="7.05997714"
                        zFract="0.34835993"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.99430318"
                        xFract="0.89425758"
                        y3="-0.64185983"
                        yFract="0.14310873"
                        z3="7.061167"
                        zFract="0.34841423"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.64591176"
                        xFract="0.89432244"
                        y3="-1.77554876"
                        yFract="0.39587542"
                        z3="6.98053152"
                        zFract="0.34838591"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-5.17976592"
                        xFract="0.668434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-5.82391042"
                        xFract="0.668434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-6.47289792"
                        xFract="0.918434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-7.11704242"
                        xFract="0.918434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-5.760945"
                        xFract="0.7434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-6.4050895"
                        xFract="0.7434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-7.054077"
                        xFract="0.9934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-7.6982215"
                        xFract="0.9934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-4.40156436"
                        xFract="0.56770642"
                        y3="-2.55031714"
                        yFract="0.56861737"
                        z3="4.93011097"
                        zFract="0.24941279"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.05029561"
                        xFract="0.56776908"
                        y3="-3.67901723"
                        yFract="0.82027175"
                        z3="4.84989743"
                        zFract="0.24938773"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.70390381"
                        xFract="0.81955504"
                        y3="-2.5496999"
                        yFract="0.56847975"
                        z3="4.85067941"
                        zFract="0.24942451"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.34398874"
                        xFract="0.81839454"
                        y3="-3.67436239"
                        yFract="0.81923391"
                        z3="4.74527653"
                        zFract="0.24818009"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.99218799"
                        xFract="0.64371064"
                        y3="-2.89409284"
                        yFract="0.64526542"
                        z3="6.89466049"
                        zFract="0.34431889"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.62679693"
                        xFract="0.64151533"
                        y3="-4.0185405"
                        yFract="0.89597168"
                        z3="6.90170014"
                        zFract="0.34835993"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.28259218"
                        xFract="0.89425758"
                        y3="-2.88441983"
                        yFract="0.64310873"
                        z3="6.90289"
                        zFract="0.34841423"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.93420076"
                        xFract="0.89432244"
                        y3="-4.01810876"
                        yFract="0.89587542"
                        z3="6.82225452"
                        zFract="0.34838591"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="-2.34710652"
                        xFract="0.30223598"
                        y3="-1.36435162"
                        yFract="0.30419512"
                        z3="9.10462901"
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                        y3="-3.60691162"
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                        z3="8.94635201"
                        zFract="0.43833075"/>
                  <atom elementType="Cl"
                        id="a67"
                        x3="-4.93337052"
                        xFract="0.80223598"
                        y3="-1.36435162"
                        yFract="0.30419512"
                        z3="8.94635201"
                        zFract="0.43833075"/>
                  <atom elementType="Cl"
                        id="a68"
                        x3="-6.22165952"
                        xFract="0.80223598"
                        y3="-3.60691162"
                        yFract="0.80419512"
                        z3="8.78807501"
                        zFract="0.43833075"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a35" order="S"/>
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                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
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                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Cl4Cu64">
                  <atomArray count="4 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.755999999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">732.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
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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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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.67421"
                           xFract="0.30030257"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.43838831"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86674"
                           xFract="0.80223606"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80223625"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="10.31364"
                           zFract="0.43833068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4208.755999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
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                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
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                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
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                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
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                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
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                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
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                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
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                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.10063"
                           yFract="0.56861689"
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                           y3="7.35803"
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                           z3="5.85151"
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                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
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                           y3="7.34872"
                           yFract="0.81923338"
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                           zFract="0.24818028"/>
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                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
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                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
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                           y3="5.76884"
                           yFract="0.64310877"
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                           xFract="0.39432196"
                           y3="8.03622"
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                           z3="8.20578"
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                           yFract="0.41843362"
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                           yFract="0.16843362"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
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                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
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                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
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                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
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                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
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                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
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                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
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                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
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                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
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                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
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                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
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                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
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                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
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                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
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                           id="a32"
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                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           z3="5.98392"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" 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="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.6">
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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"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
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                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
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                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
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                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
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                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
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                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
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                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
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                           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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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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                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
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                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
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                           xFract="0.81839486"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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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 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
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                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           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"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
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                  <formula concise="Cl4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.06847977"
                           z3="5.53574"
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                           y3="2.8636"
                           yFract="0.31923338"
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                           y3="1.30307"
                           yFract="0.1452659"
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                           z3="7.72869"
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                           yFract="0.14310877"
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                           yFract="0.3958757"
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                           yFract="0.66843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.4383306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="10.01709"
                           zFract="0.43927386"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86674"
                           xFract="0.80223606"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80223625"
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                           yFract="0.80419476"
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                  <formula concise="Cl4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.61428"
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                           z3="5.53574"
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                           yFract="0.31923338"
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                           y3="1.30307"
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                           yFract="0.39597157"
                           z3="7.72869"
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                           y3="1.28372"
                           yFract="0.14310877"
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                           y3="3.5511"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.4383306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.88674"
                           xFract="0.80416935"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43827316"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80223625"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="10.31364"
                           zFract="0.43833068"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.15">
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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"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
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                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
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                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
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                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
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                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
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                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
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                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
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                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
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                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
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                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
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                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
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                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
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                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
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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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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.17">
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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"/>
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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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
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                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
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                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
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                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
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                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
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                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
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                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
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                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
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                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
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                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
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                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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>
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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="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
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                  <formula concise="Cl4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31923338"
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                           yFract="0.1452659"
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                           yFract="0.39597157"
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                           yFract="0.3958757"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.4383306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86674"
                           xFract="0.80223606"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80334687"
                           y3="7.19382"
                           yFract="0.80196516"
                           z3="10.31364"
                           zFract="0.43836408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</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"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
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                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
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                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
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                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
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                           y3="1.30307"
                           yFract="0.1452659"
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                           zFract="0.34431869"/>
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                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
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                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
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                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
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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"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="5.10063"
                           yFract="0.56861689"
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                           yFract="0.82027125"
                           z3="5.85151"
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                           y3="5.0994"
                           yFract="0.56847977"
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                           y3="7.34872"
                           yFract="0.81923338"
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                           y3="5.78819"
                           yFract="0.6452659"
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                           yFract="0.89597157"
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                           y3="5.76884"
                           yFract="0.64310877"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cl4Cu64">
                     <atomArray count="4 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06770639"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.37613"
                           zFract="0.24941297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06776979"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.53496"
                           zFract="0.24938777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.31955487"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.53574"
                           zFract="0.24942474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93887"
                           xFract="0.31839466"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.66736"
                           zFract="0.24818001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23527"
                           xFract="0.1437104"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.48564"
                           zFract="0.34431869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14151559"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="7.72869"
                           zFract="0.34836016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81608"
                           xFract="0.39425772"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.72976"
                           zFract="0.34841421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1193"
                           xFract="0.39432274"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="7.88923"
                           zFract="0.34838592"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6306"
                           xFract="0.06770659"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92806"
                           xFract="0.06776902"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.31955507"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51545"
                           xFract="0.31839486"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14371059"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14151579"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39266"
                           xFract="0.39425791"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69587"
                           xFract="0.39432196"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22655"
                           xFract="0.56770659"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.69268"
                           zFract="0.24941278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56776902"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.85151"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83123"
                           xFract="0.81955507"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.85229"
                           zFract="0.24942454"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1114"
                           xFract="0.81839486"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98392"
                           zFract="0.24818028"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4078"
                           xFract="0.64371059"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.8022"
                           zFract="0.34431897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67702"
                           xFract="0.64151579"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.04524"
                           zFract="0.34835996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98861"
                           xFract="0.89425791"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="8.04631"
                           zFract="0.34841401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29182"
                           xFract="0.89432196"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.20578"
                           zFract="0.34838576"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80313"
                           xFract="0.56770678"
                           y3="5.10063"
                           yFract="0.56861689"
                           z3="6.00923"
                           zFract="0.24941258"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10059"
                           xFract="0.56776921"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="6.16807"
                           zFract="0.24938788"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40781"
                           xFract="0.81955526"
                           y3="5.0994"
                           yFract="0.56847977"
                           z3="6.16884"
                           zFract="0.24942435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68798"
                           xFract="0.81839505"
                           y3="7.34872"
                           yFract="0.81923338"
                           z3="6.30047"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98438"
                           xFract="0.64371079"
                           y3="5.78819"
                           yFract="0.6452659"
                           z3="8.11875"
                           zFract="0.34431877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25359"
                           xFract="0.64151501"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.36179"
                           zFract="0.3483598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56518"
                           xFract="0.89425714"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.36287"
                           zFract="0.34841432"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8684"
                           xFract="0.89432216"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.52234"
                           zFract="0.34838603"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.69421"
                           xFract="0.30223587"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.68053"
                           zFract="0.4383306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27079"
                           xFract="0.30223606"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.86674"
                           xFract="0.80223606"
                           y3="2.7287"
                           yFract="0.30419476"
                           z3="9.99709"
                           zFract="0.43833087"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="12.44332"
                           xFract="0.80223625"
                           y3="7.21382"
                           yFract="0.80419476"
                           z3="10.29364"
                           zFract="0.43738769"/>
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                            units="nonsi:electronvolt">-93.68498028</array>
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                            units="nonsi:electronvolt">-93.64587543</array>
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                            units="nonsi:electronvolt">-1.4818</array>
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                  </module>
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            <molecule id="final">
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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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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
