<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-14T11:05:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04762854"
                        xFract="0.06741557"
                        y3="0.60962137"
                        yFract="0.06796043"
                        z3="5.37782508"
                        zFract="0.24952117"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35016583"
                        xFract="0.06786545"
                        y3="2.86888234"
                        yFract="0.31982225"
                        z3="5.52107111"
                        zFract="0.24874346"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63228183"
                        xFract="0.31701543"
                        y3="0.61402324"
                        yFract="0.06845115"
                        z3="5.50618059"
                        zFract="0.24810768"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93412503"
                        xFract="0.3187261"
                        y3="2.8493718"
                        yFract="0.31764722"
                        z3="5.68060697"
                        zFract="0.24884205"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22402805"
                        xFract="0.14431122"
                        y3="1.27268133"
                        yFract="0.14187818"
                        z3="7.51609452"
                        zFract="0.3458378"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48339266"
                        xFract="0.14048776"
                        y3="3.53374442"
                        yFract="0.3939409"
                        z3="7.72565511"
                        zFract="0.34830836"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78650032"
                        xFract="0.39298079"
                        y3="1.2552247"
                        yFract="0.13993212"
                        z3="7.69861339"
                        zFract="0.3470786"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.03756674"
                        xFract="0.3881327"
                        y3="3.52029435"
                        yFract="0.39244149"
                        z3="8.03359218"
                        zFract="0.35547983"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63333216"
                        xFract="0.06760291"
                        y3="5.10725297"
                        yFract="0.56935522"
                        z3="5.70232544"
                        zFract="0.24984861"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.89770713"
                        xFract="0.06595134"
                        y3="7.3379265"
                        yFract="0.81803012"
                        z3="5.85793676"
                        zFract="0.24981178"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23068962"
                        xFract="0.31910342"
                        y3="5.0995426"
                        yFract="0.56849567"
                        z3="5.88489901"
                        zFract="0.25097505"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49895588"
                        xFract="0.31804725"
                        y3="7.32626788"
                        yFract="0.81673042"
                        z3="6.01078672"
                        zFract="0.24953213"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.7756201"
                        xFract="0.13994484"
                        y3="5.79293704"
                        yFract="0.6457951"
                        z3="7.92989588"
                        zFract="0.35043639"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.1031198"
                        xFract="0.1433811"
                        y3="8.04187228"
                        yFract="0.89650581"
                        z3="8.00427926"
                        zFract="0.34635705"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39041474"
                        xFract="0.39255403"
                        y3="5.79561501"
                        yFract="0.64609364"
                        z3="8.16874384"
                        zFract="0.35414848"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67557449"
                        xFract="0.39280417"
                        y3="8.02822334"
                        yFract="0.89498423"
                        z3="8.19105254"
                        zFract="0.34776328"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.2442363"
                        xFract="0.57040904"
                        y3="0.59763148"
                        yFract="0.0666238"
                        z3="5.66902505"
                        zFract="0.24827628"/>
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                        id="a42"
                        x3="7.51525631"
                        xFract="0.56669197"
                        y3="2.87706759"
                        yFract="0.32073474"
                        z3="5.87799597"
                        zFract="0.25065472"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.79919769"
                        xFract="0.8165848"
                        y3="0.6120088"
                        yFract="0.06822658"
                        z3="5.85226277"
                        zFract="0.24951948"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08841774"
                        xFract="0.81653743"
                        y3="2.85704252"
                        yFract="0.31850235"
                        z3="6.00852423"
                        zFract="0.24941763"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.36075392"
                        xFract="0.63890156"
                        y3="1.30777631"
                        yFract="0.14579056"
                        z3="7.88649002"
                        zFract="0.3484211"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.69540165"
                        xFract="0.64418491"
                        y3="3.53589207"
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                        z3="8.12495701"
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                        id="a47"
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                        xFract="0.89335161"
                        y3="1.2967666"
                        yFract="0.1445632"
                        z3="7.9967719"
                        zFract="0.34606195"/>
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                        id="a48"
                        x3="11.28358535"
                        xFract="0.89478198"
                        y3="3.52848176"
                        yFract="0.39335422"
                        z3="8.20187622"
                        zFract="0.34826323"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
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                        z3="4.12279603"
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                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.78831407"
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                        y3="5.1005217"
                        yFract="0.56860482"
                        z3="5.9906043"
                        zFract="0.24857732"/>
                  <atom elementType="Cu"
                        id="a58"
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                        y3="7.32826995"
                        yFract="0.81695361"
                        z3="6.13613515"
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                        id="a59"
                        x3="11.40354562"
                        xFract="0.8190754"
                        y3="5.10061813"
                        yFract="0.56861557"
                        z3="6.15535935"
                        zFract="0.24879901"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67514633"
                        xFract="0.81630504"
                        y3="7.36401681"
                        yFract="0.82093866"
                        z3="6.3646128"
                        zFract="0.25121588"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97633674"
                        xFract="0.64441371"
                        y3="5.7615307"
                        yFract="0.64229393"
                        z3="8.20952732"
                        zFract="0.34866662"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.22357498"
                        xFract="0.63949795"
                        y3="8.02115515"
                        yFract="0.89419627"
                        z3="8.44117351"
                        zFract="0.3522159"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55914252"
                        xFract="0.89264108"
                        y3="5.78743227"
                        yFract="0.64518143"
                        z3="8.32174156"
                        zFract="0.3464615"/>
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                        id="a64"
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                        y3="8.04270149"
                        yFract="0.89659825"
                        z3="8.56422081"
                        zFract="0.35046932"/>
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                        y3="2.50036586"
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="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 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a72" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a74" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H5Cl5Cu64">
                  <atomArray count="5 5 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4244.208999999997</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">744.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 5 5</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="7280">-16.9457 -16.8833 -16.6943 -16.6852 -16.5749 -10.1136 -9.2990 -8.9126 -8.6817 -8.3739 -8.2768 -8.2017 -8.1860 -7.9041 -7.9003 -7.8489 -7.7747 -7.5511 -7.2828 -7.2455 -7.0608 -6.8659 -6.7451 -6.6466 -6.6179 -6.4394 -6.4307 -6.3682 -6.3195 -6.2922 -6.2401 -6.1498 -6.0886 -6.0214 -6.0174 -6.0016 -5.9849 -5.9755 -5.9228 -5.8821 -5.8680 -5.8553 -5.8456 -5.8295 -5.7974 -5.7798 -5.7694 -5.7443 -5.6950 -5.6817 -5.6470 -5.6355 -5.6072 -5.5998 -5.5958 -5.5882 -5.5801 -5.5745 -5.5683 -5.5589 -5.5475 -5.5454 -5.5309 -5.5153 -5.5117 -5.4841 -5.4618 -5.4512 -5.4508 -5.4391 -5.4326 -5.4205 -5.4194 -5.4092 -5.4079 -5.4020 -5.3545 -5.3444 -5.3008 -5.2803 -5.2598 -5.2118 -5.1959 -5.1758 -5.1518 -5.1480 -5.1442 -5.1341 -5.1271 -5.1211 -5.1166 -5.1053 -5.1047 -5.0938 -5.0739 -5.0706 -5.0662 -5.0468 -5.0455 -5.0289 -5.0235 -5.0062 -4.9931 -4.9900 -4.9702 -4.9590 -4.9379 -4.9008 -4.8900 -4.8802 -4.8632 -4.8467 -4.8346 -4.8207 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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           id="a32"
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                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
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                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
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                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
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                           xFract="0.06786598"
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                           yFract="0.31982199"
                           z3="5.52107"
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                           z3="5.50618"
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                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           yFract="0.14187803"
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                           zFract="0.34583758"/>
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                           z3="7.72566"
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                           yFract="0.1399316"
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                           z3="3.96452"
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                           zFract="0.24984884"/>
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                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
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                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
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                           z3="6.01079"
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                           z3="7.9299"
                           zFract="0.35043658"/>
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                           z3="8.00428"
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                           z3="8.16874"
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                           y3="8.02822"
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                           z3="1.74864"
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                           z3="1.74864"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="7.99677"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
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                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06519401"
                           y3="2.48037"
                           yFract="0.276511"
                           z3="9.49709"
                           zFract="0.43758374"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="H5Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</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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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           z3="3.80624"
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                           yFract="0.06796028"
                           z3="5.37782"
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                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           yFract="0.14187803"
                           z3="7.51609"
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                           yFract="0.39394041"
                           z3="7.72566"
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                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
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                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="3.96452"
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                           yFract="0.81673066"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <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>
                  </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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.47709"
                           zFract="0.43660735"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31982199"
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                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           yFract="0.39394041"
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                           yFract="0.1399316"
                           z3="7.69861"
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                           yFract="0.392441"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
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                           x3="11.40355"
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                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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"
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                           y3="7.33793"
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                           y3="7.32627"
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                           z3="8.00428"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
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                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
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                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
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                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.67647"
                           xFract="0.7918381"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43661331"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                  <formula concise="H5Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
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                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
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                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
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                           xFract="0.39298102"
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                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
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                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.81803051"
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                           y3="5.09954"
                           yFract="0.56849538"
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                           yFract="0.81673066"
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                           yFract="0.64579543"
                           z3="7.9299"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78879419"
                           y3="0.86401"
                           yFract="0.09631961"
                           z3="9.82106"
                           zFract="0.43663762"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
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                           x3="5.94966"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31764702"
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                     <bond atomRefs2="a36 a51" 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="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</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>
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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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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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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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47789296"
                           y3="4.11099"
                           yFract="0.45829209"
                           z3="9.98991"
                           zFract="0.44307431"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
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                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
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                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
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                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
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                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
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                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
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                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
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                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
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                           yFract="0.99343384"
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                           y3="5.10725"
                           yFract="0.56935489"
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                           yFract="0.81803051"
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                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
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                           zFract="0.2509751"/>
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                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
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                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           z3="8.00428"
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                           y3="5.79561"
                           yFract="0.64609308"
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                           y3="8.02822"
                           yFract="0.89498386"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.96991"
                           zFract="0.44209791"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31764702"
                           z3="5.68061"
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
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                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
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                     <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"
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                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           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"
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                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
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                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
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                           xFract="0.14048775"
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                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
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                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
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                           xFract="0.38813326"
                           y3="3.52029"
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                           z3="8.03359"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
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                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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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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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
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                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
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                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
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                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
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                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
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                           id="a46"
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                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
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                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
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                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
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                           xFract="0.66843401"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
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                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
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                           z3="2.22348"
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                           zFract="0.15000386"/>
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                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56628032"
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                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
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                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
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                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.34">
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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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                           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"/>
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                           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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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
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                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
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                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
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                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
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                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
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                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
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                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
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                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           xFract="0.13994467"
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                           yFract="0.64579543"
                           z3="7.9299"
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                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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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"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46680822"
                           y3="1.95049"
                           yFract="0.21744011"
                           z3="8.6783"
                           zFract="0.38875294"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
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                  <formula concise="H5Cl5Cu64">
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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="0.31982199"
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                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
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                           yFract="0.31764702"
                           z3="5.68061"
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                           yFract="0.14187803"
                           z3="7.51609"
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                           yFract="0.1399316"
                           z3="7.69861"
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                           yFract="0.392441"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31764702"
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                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.1500041"/>
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.37782"
                           zFract="0.24952093"/>
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                           z3="5.52107"
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                           yFract="0.31764702"
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                           zFract="0.24984884"/>
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                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
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                           z3="5.8849"
                           zFract="0.2509751"/>
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                           yFract="0.64579543"
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                           zFract="0.35043658"/>
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                           z3="8.00428"
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                           z3="8.16874"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.43">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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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                           x3="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
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                           id="a26"
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                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
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                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
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                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
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                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.67641"
                           zFract="0.38862018"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="H5Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</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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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.37782"
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                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           yFract="0.14187803"
                           z3="7.51609"
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                           yFract="0.39394041"
                           z3="7.72566"
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                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
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                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="5.09954"
                           yFract="0.56849538"
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                           yFract="0.81673066"
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                           yFract="0.64579543"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
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                     <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="0.31764702"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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"
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                           zFract="0.24981192"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.52">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
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                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.6762"
                           xFract="0.47283073"
                           y3="6.5882"
                           yFract="0.73445081"
                           z3="9.01997"
                           zFract="0.38924959"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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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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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
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                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
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                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
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                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
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                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
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                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
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                           xFract="0.39298102"
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                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
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                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.10725"
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                           y3="7.33793"
                           yFract="0.81803051"
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                           yFract="0.56849538"
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                           y3="7.32627"
                           yFract="0.81673066"
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                           yFract="0.64579543"
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                           z3="8.00428"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
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                  <formula concise="H5Cl5Cu64">
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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="0.61402"
                           yFract="0.06845079"
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                           yFract="0.31764702"
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                     <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="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.61">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
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                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
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                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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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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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
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                           y3="2.85704"
                           yFract="0.31850207"
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                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
                     <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="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
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                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
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                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
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                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
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                           z3="8.69641"
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                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
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                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
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                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.19732"
                           zFract="0.3907078"/>
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                  </module>
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         </module>
      </module>
   </module>
</module>
