<?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">2025-09-05T14:37:17.000</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="1.08188347"
                        xFract="0.06983344"
                        y3="0.62570904"
                        yFract="0.06975388"
                        z3="5.38580248"
                        zFract="0.24977159"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35905941"
                        xFract="0.06966398"
                        y3="2.85197586"
                        yFract="0.31793752"
                        z3="5.53822241"
                        zFract="0.24955471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64831026"
                        xFract="0.31800097"
                        y3="0.62417684"
                        yFract="0.06958307"
                        z3="5.5380156"
                        zFract="0.24954548"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9261539"
                        xFract="0.31788236"
                        y3="2.85069024"
                        yFract="0.3177942"
                        z3="5.69425653"
                        zFract="0.24950642"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18429103"
                        xFract="0.14098886"
                        y3="1.26333882"
                        yFract="0.14083668"
                        z3="7.5934181"
                        zFract="0.34961384"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51556589"
                        xFract="0.14086875"
                        y3="3.58288842"
                        yFract="0.39941946"
                        z3="7.75611396"
                        zFract="0.34956957"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.86047851"
                        xFract="0.39978652"
                        y3="1.2614435"
                        yFract="0.14062539"
                        z3="7.7551666"
                        zFract="0.34952121"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13978058"
                        xFract="0.39619995"
                        y3="3.55294638"
                        yFract="0.39608153"
                        z3="7.83602295"
                        zFract="0.34581505"/>
                  <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="3.63731481"
                        xFract="0.06962418"
                        y3="5.07778681"
                        yFract="0.56607034"
                        z3="5.69991461"
                        zFract="0.24977266"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92420229"
                        xFract="0.06810616"
                        y3="7.34524353"
                        yFract="0.81884582"
                        z3="5.82198104"
                        zFract="0.24802781"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22211648"
                        xFract="0.31817126"
                        y3="5.10140536"
                        yFract="0.56870333"
                        z3="5.82803517"
                        zFract="0.24831557"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51031802"
                        xFract="0.31823604"
                        y3="7.34264655"
                        yFract="0.81855631"
                        z3="5.98641365"
                        zFract="0.24832281"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81362235"
                        xFract="0.14364741"
                        y3="5.792413"
                        yFract="0.64573668"
                        z3="7.85535654"
                        zFract="0.34681311"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08532039"
                        xFract="0.14372287"
                        y3="8.00473378"
                        yFract="0.89236562"
                        z3="8.01048386"
                        zFract="0.34676298"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39149117"
                        xFract="0.39383594"
                        y3="5.77440425"
                        yFract="0.64372907"
                        z3="8.02262002"
                        zFract="0.34729112"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68164716"
                        xFract="0.39611831"
                        y3="7.97911343"
                        yFract="0.88950947"
                        z3="8.14909743"
                        zFract="0.34584961"/>
                  <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="6.21552342"
                        xFract="0.5661846"
                        y3="0.62372357"
                        yFract="0.06953254"
                        z3="5.69937325"
                        zFract="0.24974646"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52327172"
                        xFract="0.56877701"
                        y3="2.85347299"
                        yFract="0.31810442"
                        z3="5.82805159"
                        zFract="0.24831614"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82273515"
                        xFract="0.81896823"
                        y3="0.61006046"
                        yFract="0.06800938"
                        z3="5.82185113"
                        zFract="0.24802092"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10821358"
                        xFract="0.81861886"
                        y3="2.85401946"
                        yFract="0.31816534"
                        z3="5.98643882"
                        zFract="0.24832424"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42211918"
                        xFract="0.64596129"
                        y3="1.28746545"
                        yFract="0.14352631"
                        z3="7.85506534"
                        zFract="0.34679629"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68981992"
                        xFract="0.6438715"
                        y3="3.53181967"
                        yFract="0.39372633"
                        z3="8.02259838"
                        zFract="0.34728912"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.9730807"
                        xFract="0.89251724"
                        y3="1.28803362"
                        yFract="0.14358965"
                        z3="8.01066581"
                        zFract="0.34677101"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24441913"
                        xFract="0.88971929"
                        y3="3.55147257"
                        yFract="0.39591723"
                        z3="8.14955493"
                        zFract="0.34587092"/>
                  <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"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        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"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <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="8.80984556"
                        xFract="0.56846497"
                        y3="5.09866657"
                        yFract="0.56839801"
                        z3="5.99385271"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10195748"
                        xFract="0.56875742"
                        y3="7.3426148"
                        yFract="0.81855277"
                        z3="6.14460365"
                        zFract="0.24830325"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39906641"
                        xFract="0.81862768"
                        y3="5.10088356"
                        yFract="0.56864516"
                        z3="6.14469326"
                        zFract="0.24830859"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6895473"
                        xFract="0.81881371"
                        y3="7.34390903"
                        yFract="0.81869705"
                        z3="6.29726909"
                        zFract="0.24803268"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97595005"
                        xFract="0.64373148"
                        y3="5.77314313"
                        yFract="0.64358848"
                        z3="8.18058642"
                        zFract="0.34728379"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27626289"
                        xFract="0.64565441"
                        y3="8.00200539"
                        yFract="0.89206146"
                        z3="8.32912904"
                        zFract="0.346813"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55641648"
                        xFract="0.89225614"
                        y3="5.78961895"
                        yFract="0.6454252"
                        z3="8.32911121"
                        zFract="0.34681319"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85253991"
                        xFract="0.89387969"
                        y3="8.01657979"
                        yFract="0.89368621"
                        z3="8.49028482"
                        zFract="0.34695321"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.41080919"
                        xFract="0.22051093"
                        y3="1.96634532"
                        yFract="0.21920766"
                        z3="9.57100519"
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a7 a41" order="S"/>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                        zFract="0.34728912"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97308069"
                        xFract="0.89251724"
                        y3="1.28803361"
                        yFract="0.14358965"
                        z3="8.0106659"
                        zFract="0.34677101"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24441911"
                        xFract="0.88971929"
                        y3="3.55147255"
                        yFract="0.39591723"
                        z3="8.14955491"
                        zFract="0.34587092"/>
                  <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"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        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"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <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="8.8098456"
                        xFract="0.56846497"
                        y3="5.09866659"
                        yFract="0.56839801"
                        z3="5.99385273"
                        zFract="0.24867145"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10195747"
                        xFract="0.56875742"
                        y3="7.34261476"
                        yFract="0.81855277"
                        z3="6.14460359"
                        zFract="0.24830325"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39906645"
                        xFract="0.81862768"
                        y3="5.10088355"
                        yFract="0.56864516"
                        z3="6.14469322"
                        zFract="0.24830859"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68954729"
                        xFract="0.81881371"
                        y3="7.34390903"
                        yFract="0.81869705"
                        z3="6.29726905"
                        zFract="0.24803268"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97594998"
                        xFract="0.64373148"
                        y3="5.77314309"
                        yFract="0.64358848"
                        z3="8.18058641"
                        zFract="0.34728379"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27626297"
                        xFract="0.64565441"
                        y3="8.00200543"
                        yFract="0.89206146"
                        z3="8.32912898"
                        zFract="0.346813"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55641653"
                        xFract="0.89225614"
                        y3="5.78961897"
                        yFract="0.6454252"
                        z3="8.32911122"
                        zFract="0.34681319"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85253991"
                        xFract="0.89387969"
                        y3="8.01657982"
                        yFract="0.89368621"
                        z3="8.49028491"
                        zFract="0.34695321"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.41080922"
                        xFract="0.22051093"
                        y3="1.96634533"
                        yFract="0.21920766"
                        z3="9.57100511"
                        zFract="0.43814303"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.38981997"
                        xFract="0.47933583"
                        y3="4.2318197"
                        yFract="0.47176215"
                        z3="9.02259833"
                        zFract="0.3970208"/>
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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 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HClCu64">
                  <atomArray count="1 1 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">712.0000</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 1 1</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">
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               <module cmlx:templateRef="forces" id="forces">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08188"
                           xFract="0.06983305"
                           y3="0.62571"
                           yFract="0.06975399"
                           z3="5.3858"
                           zFract="0.24977148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35906"
                           xFract="0.06966381"
                           y3="2.85198"
                           yFract="0.31793798"
                           z3="5.53822"
                           zFract="0.24955459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64831"
                           xFract="0.31800077"
                           y3="0.62418"
                           yFract="0.06958342"
                           z3="5.53802"
                           zFract="0.24954568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92615"
                           xFract="0.317882"
                           y3="2.85069"
                           yFract="0.31779417"
                           z3="5.69426"
                           zFract="0.2495066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18429"
                           xFract="0.14098869"
                           y3="1.26334"
                           yFract="0.14083681"
                           z3="7.59342"
                           zFract="0.34961393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51557"
                           xFract="0.14086906"
                           y3="3.58289"
                           yFract="0.39941964"
                           z3="7.75611"
                           zFract="0.34956937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86048"
                           xFract="0.39978686"
                           y3="1.26144"
                           yFract="0.140625"
                           z3="7.75517"
                           zFract="0.34952137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13978"
                           xFract="0.39619969"
                           y3="3.55295"
                           yFract="0.39608193"
                           z3="7.83602"
                           zFract="0.34581491"/>
                     <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="3.63731"
                           xFract="0.06962354"
                           y3="5.07779"
                           yFract="0.5660707"
                           z3="5.69991"
                           zFract="0.24977245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810613"
                           y3="7.34524"
                           yFract="0.81884543"
                           z3="5.82198"
                           zFract="0.24802777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22212"
                           xFract="0.31817134"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="5.82804"
                           zFract="0.24831578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51032"
                           xFract="0.31823604"
                           y3="7.34265"
                           yFract="0.81855669"
                           z3="5.98641"
                           zFract="0.24832263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81362"
                           xFract="0.14364735"
                           y3="5.79241"
                           yFract="0.64573635"
                           z3="7.85536"
                           zFract="0.34681328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08532"
                           xFract="0.14372304"
                           y3="8.00473"
                           yFract="0.8923652"
                           z3="8.01048"
                           zFract="0.34676281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39149"
                           xFract="0.39383606"
                           y3="5.7744"
                           yFract="0.6437286"
                           z3="8.02262"
                           zFract="0.34729113"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68165"
                           xFract="0.39611877"
                           y3="7.97911"
                           yFract="0.88950909"
                           z3="8.1491"
                           zFract="0.34584973"/>
                     <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="6.21552"
                           xFract="0.56618447"
                           y3="0.62372"
                           yFract="0.06953214"
                           z3="5.69937"
                           zFract="0.24974632"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52327"
                           xFract="0.56877701"
                           y3="2.85347"
                           yFract="0.31810409"
                           z3="5.82805"
                           zFract="0.24831608"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82274"
                           xFract="0.81896872"
                           y3="0.61006"
                           yFract="0.06800933"
                           z3="5.82185"
                           zFract="0.24802085"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10821"
                           xFract="0.81861848"
                           y3="2.85402"
                           yFract="0.3181654"
                           z3="5.98644"
                           zFract="0.2483243"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42212"
                           xFract="0.64596112"
                           y3="1.28747"
                           yFract="0.14352682"
                           z3="7.85507"
                           zFract="0.3467965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68982"
                           xFract="0.64387149"
                           y3="3.53182"
                           yFract="0.39372637"
                           z3="8.0226"
                           zFract="0.3472892"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97308"
                           xFract="0.89251737"
                           y3="1.28803"
                           yFract="0.14358925"
                           z3="8.01067"
                           zFract="0.34677122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24442"
                           xFract="0.88971952"
                           y3="3.55147"
                           yFract="0.39591694"
                           z3="8.14955"
                           zFract="0.34587069"/>
                     <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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                  <formula concise="HClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           zFract="0.2494906"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38445"
                           zFract="0.24970782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53686"
                           zFract="0.2494906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53665"
                           zFract="0.24948098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.31792887"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.2494878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097296"
                           y3="1.26331"
                           yFract="0.14083347"
                           z3="7.59218"
                           zFract="0.34955603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75453"
                           zFract="0.3494951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75386"
                           zFract="0.34945937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14101"
                           xFract="0.39628527"
                           y3="3.55355"
                           yFract="0.39614882"
                           z3="7.83767"
                           zFract="0.34588815"/>
                     <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="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69872"
                           zFract="0.24971662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.8208"
                           zFract="0.24797209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82539"
                           zFract="0.24819102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.31827759"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.98599"
                           zFract="0.24830448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81545"
                           xFract="0.14393531"
                           y3="5.79041"
                           yFract="0.64551339"
                           z3="7.84889"
                           zFract="0.34650629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08745"
                           xFract="0.14389729"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.0068"
                           zFract="0.3465822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39135"
                           xFract="0.39390971"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.02419"
                           zFract="0.34736818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14794"
                           zFract="0.34579474"/>
                     <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="6.21531"
                           xFract="0.56615306"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.6981"
                           zFract="0.24968671"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56880264"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.82522"
                           zFract="0.24818278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897773"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.82091"
                           zFract="0.24797663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1074"
                           xFract="0.8185152"
                           y3="2.85447"
                           yFract="0.31821557"
                           z3="5.98598"
                           zFract="0.2483042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64601835"
                           y3="1.2863"
                           yFract="0.14339639"
                           z3="7.85352"
                           zFract="0.3467256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68863"
                           xFract="0.64373758"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.02408"
                           zFract="0.34736184"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97314"
                           xFract="0.8924943"
                           y3="1.28855"
                           yFract="0.14364722"
                           z3="8.00871"
                           zFract="0.34667776"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2444"
                           xFract="0.88971203"
                           y3="3.55157"
                           yFract="0.39592809"
                           z3="8.14824"
                           zFract="0.34580881"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81024"
                           xFract="0.56849236"
                           y3="5.09886"
                           yFract="0.56841957"
                           z3="5.99077"
                           zFract="0.24852464"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10174"
                           xFract="0.56873666"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.14335"
                           zFract="0.24824478"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39905"
                           xFract="0.8186324"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="6.14357"
                           zFract="0.24825587"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68969"
                           xFract="0.81882523"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="6.29598"
                           zFract="0.24797142"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97707"
                           xFract="0.64379827"
                           y3="5.77389"
                           yFract="0.64367174"
                           z3="8.17961"
                           zFract="0.34723327"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27535"
                           xFract="0.64553481"
                           y3="8.00257"
                           yFract="0.8921244"
                           z3="8.32709"
                           zFract="0.34671855"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55425"
                           xFract="0.89220826"
                           y3="5.78671"
                           yFract="0.64510091"
                           z3="8.32103"
                           zFract="0.34644327"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85086"
                           xFract="0.89344741"
                           y3="8.02144"
                           yFract="0.89422803"
                           z3="8.47798"
                           zFract="0.34636977"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41078"
                           xFract="0.22050563"
                           y3="1.96639"
                           yFract="0.21921264"
                           z3="9.57057"
                           zFract="0.43812252"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.38922"
                           xFract="0.47925949"
                           y3="4.23215"
                           yFract="0.47179897"
                           z3="9.01743"
                           zFract="0.39677829"/>
                  </atomArray>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38445"
                           zFract="0.24970782"/>
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                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53686"
                           zFract="0.2494906"/>
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                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53665"
                           zFract="0.24948098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.31792887"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.2494878"/>
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                           id="a13"
                           x3="2.18411"
                           xFract="0.14097296"
                           y3="1.26331"
                           yFract="0.14083347"
                           z3="7.59218"
                           zFract="0.34955603"/>
                     <atom elementType="Cu"
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                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75453"
                           zFract="0.3494951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75386"
                           zFract="0.34945937"/>
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                           id="a16"
                           x3="6.14101"
                           xFract="0.39628527"
                           y3="3.55355"
                           yFract="0.39614882"
                           z3="7.83767"
                           zFract="0.34588815"/>
                     <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"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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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                           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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                           x3="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69872"
                           zFract="0.24971662"/>
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                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.8208"
                           zFract="0.24797209"/>
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                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82539"
                           zFract="0.24819102"/>
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                           id="a28"
                           x3="7.51025"
                           xFract="0.31827759"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.98599"
                           zFract="0.24830448"/>
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                           x3="4.81545"
                           xFract="0.14393531"
                           y3="5.79041"
                           yFract="0.64551339"
                           z3="7.84889"
                           zFract="0.34650629"/>
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                           x3="6.08745"
                           xFract="0.14389729"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.0068"
                           zFract="0.3465822"/>
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                           x3="7.39135"
                           xFract="0.39390971"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.02419"
                           zFract="0.34736818"/>
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                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
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                  <formula concise="HClCu64">
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38445"
                           zFract="0.24970782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53686"
                           zFract="0.2494906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53665"
                           zFract="0.24948098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.31792887"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.2494878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097296"
                           y3="1.26331"
                           yFract="0.14083347"
                           z3="7.59218"
                           zFract="0.34955603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75453"
                           zFract="0.3494951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75386"
                           zFract="0.34945937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14101"
                           xFract="0.39628527"
                           y3="3.55355"
                           yFract="0.39614882"
                           z3="7.83767"
                           zFract="0.34588815"/>
                     <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="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69872"
                           zFract="0.24971662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.8208"
                           zFract="0.24797209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82539"
                           zFract="0.24819102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.31827759"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.98599"
                           zFract="0.24830448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81545"
                           xFract="0.14393531"
                           y3="5.79041"
                           yFract="0.64551339"
                           z3="7.84889"
                           zFract="0.34650629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08745"
                           xFract="0.14389729"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.0068"
                           zFract="0.3465822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39135"
                           xFract="0.39390971"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.02419"
                           zFract="0.34736818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14794"
                           zFract="0.34579474"/>
                     <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="6.21531"
                           xFract="0.56615306"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.6981"
                           zFract="0.24968671"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56880264"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.82522"
                           zFract="0.24818278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897773"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.82091"
                           zFract="0.24797663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1074"
                           xFract="0.8185152"
                           y3="2.85447"
                           yFract="0.31821557"
                           z3="5.98598"
                           zFract="0.2483042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64601835"
                           y3="1.2863"
                           yFract="0.14339639"
                           z3="7.85352"
                           zFract="0.3467256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68863"
                           xFract="0.64373758"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.02408"
                           zFract="0.34736184"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97314"
                           xFract="0.8924943"
                           y3="1.28855"
                           yFract="0.14364722"
                           z3="8.00871"
                           zFract="0.34667776"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2444"
                           xFract="0.88971203"
                           y3="3.55157"
                           yFract="0.39592809"
                           z3="8.14824"
                           zFract="0.34580881"/>
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                           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"/>
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56849236"
                           y3="5.09886"
                           yFract="0.56841957"
                           z3="5.99077"
                           zFract="0.24852464"/>
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                           xFract="0.56873666"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.14334"
                           zFract="0.2482443"/>
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                           x3="11.39905"
                           xFract="0.8186324"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="6.14357"
                           zFract="0.24825587"/>
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                           x3="12.68969"
                           xFract="0.81882523"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="6.29598"
                           zFract="0.24797142"/>
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                           xFract="0.64379827"
                           y3="5.77389"
                           yFract="0.64367174"
                           z3="8.17961"
                           zFract="0.34723327"/>
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                           id="a62"
                           x3="11.27535"
                           xFract="0.64553481"
                           y3="8.00257"
                           yFract="0.8921244"
                           z3="8.32709"
                           zFract="0.34671855"/>
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                           x3="12.55425"
                           xFract="0.89220826"
                           y3="5.78671"
                           yFract="0.64510091"
                           z3="8.32102"
                           zFract="0.3464428"/>
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                           xFract="0.89344741"
                           y3="8.02144"
                           yFract="0.89422803"
                           z3="8.47797"
                           zFract="0.3463693"/>
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                           x3="3.41078"
                           xFract="0.22050563"
                           y3="1.96639"
                           yFract="0.21921264"
                           z3="9.57057"
                           zFract="0.43812252"/>
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                           xFract="0.47925949"
                           y3="4.23215"
                           yFract="0.47179897"
                           z3="9.01742"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38445"
                           zFract="0.24970782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53686"
                           zFract="0.2494906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53665"
                           zFract="0.24948098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.31792887"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.2494878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097296"
                           y3="1.26331"
                           yFract="0.14083347"
                           z3="7.59218"
                           zFract="0.34955603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75453"
                           zFract="0.3494951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75386"
                           zFract="0.34945937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14101"
                           xFract="0.39628527"
                           y3="3.55355"
                           yFract="0.39614882"
                           z3="7.83767"
                           zFract="0.34588815"/>
                     <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"/>
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                           id="a25"
                           x3="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69872"
                           zFract="0.24971662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.8208"
                           zFract="0.24797209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82539"
                           zFract="0.24819102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.31827759"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.98599"
                           zFract="0.24830448"/>
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                           id="a29"
                           x3="4.81545"
                           xFract="0.14393531"
                           y3="5.79041"
                           yFract="0.64551339"
                           z3="7.84889"
                           zFract="0.34650629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08745"
                           xFract="0.14389729"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.0068"
                           zFract="0.3465822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39135"
                           xFract="0.39390971"
                           y3="5.77283"
                           yFract="0.64355357"
                           z3="8.02419"
                           zFract="0.34736818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14794"
                           zFract="0.34579474"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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"/>
                     <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="6.21531"
                           xFract="0.56615306"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.6981"
                           zFract="0.24968671"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56880264"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.82522"
                           zFract="0.24818278"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897773"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.82091"
                           zFract="0.24797663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1074"
                           xFract="0.8185152"
                           y3="2.85447"
                           yFract="0.31821557"
                           z3="5.98598"
                           zFract="0.2483042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64601835"
                           y3="1.2863"
                           yFract="0.14339639"
                           z3="7.85352"
                           zFract="0.3467256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68863"
                           xFract="0.64373758"
                           y3="3.53216"
                           yFract="0.39376427"
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38445"
                           zFract="0.24970782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53686"
                           zFract="0.2494906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53665"
                           zFract="0.24948098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92679"
                           xFract="0.31792887"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.2494878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097352"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.59218"
                           zFract="0.34955605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75453"
                           zFract="0.3494951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75385"
                           zFract="0.3494589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14101"
                           xFract="0.39628472"
                           y3="3.55356"
                           yFract="0.39614994"
                           z3="7.83767"
                           zFract="0.34588814"/>
                     <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="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69871"
                           zFract="0.24971614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.8208"
                           zFract="0.24797209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82538"
                           zFract="0.24819055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.31827759"
                           y3="7.34178"
                           yFract="0.81845971"
                           z3="5.98599"
                           zFract="0.24830448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81546"
                           xFract="0.14393683"
                           y3="5.7904"
                           yFract="0.64551227"
                           z3="7.84887"
                           zFract="0.34650533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08746"
                           xFract="0.14389825"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.00679"
                           zFract="0.3465817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39135"
                           xFract="0.39391027"
                           y3="5.77282"
                           yFract="0.64355246"
                           z3="8.02419"
                           zFract="0.3473682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14794"
                           zFract="0.34579474"/>
                     <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="6.21531"
                           xFract="0.56615306"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.69809"
                           zFract="0.24968624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56880264"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.82521"
                           zFract="0.2481823"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897773"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.82091"
                           zFract="0.24797663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1074"
                           xFract="0.8185152"
                           y3="2.85447"
                           yFract="0.31821557"
                           z3="5.98598"
                           zFract="0.2483042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64601835"
                           y3="1.2863"
                           yFract="0.14339639"
                           z3="7.85351"
                           zFract="0.34672513"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68863"
                           xFract="0.64373758"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.02408"
                           zFract="0.34736184"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97314"
                           xFract="0.8924943"
                           y3="1.28855"
                           yFract="0.14364722"
                           z3="8.00871"
                           zFract="0.34667776"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2444"
                           xFract="0.88971203"
                           y3="3.55157"
                           yFract="0.39592809"
                           z3="8.14824"
                           zFract="0.34580881"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81024"
                           xFract="0.56849236"
                           y3="5.09886"
                           yFract="0.56841957"
                           z3="5.99076"
                           zFract="0.24852417"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10174"
                           xFract="0.56873666"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.14334"
                           zFract="0.2482443"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39905"
                           xFract="0.8186324"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="6.14357"
                           zFract="0.24825587"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68969"
                           xFract="0.81882523"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="6.29598"
                           zFract="0.24797142"/>
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                           id="a61"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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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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                           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="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38444"
                           zFract="0.24970735"/>
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                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53685"
                           zFract="0.24949012"/>
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                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53664"
                           zFract="0.24948051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9268"
                           xFract="0.31792983"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.24948777"/>
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                           id="a13"
                           x3="2.18411"
                           xFract="0.14097352"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.59218"
                           zFract="0.34955605"/>
                     <atom elementType="Cu"
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                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75452"
                           zFract="0.34949463"/>
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                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75385"
                           zFract="0.3494589"/>
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                           id="a16"
                           x3="6.14101"
                           xFract="0.39628472"
                           y3="3.55356"
                           yFract="0.39614994"
                           z3="7.83768"
                           zFract="0.34588861"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69871"
                           zFract="0.24971614"/>
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                           x3="4.9242"
                           xFract="0.06810447"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38444"
                           zFract="0.24970735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.0696605"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.53684"
                           zFract="0.24948965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53664"
                           zFract="0.24948051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9268"
                           xFract="0.31792983"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.69391"
                           zFract="0.24948777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097352"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.59217"
                           zFract="0.34955558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75451"
                           zFract="0.34949416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.39980594"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75384"
                           zFract="0.34945843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14102"
                           xFract="0.39628568"
                           y3="3.55356"
                           yFract="0.39614994"
                           z3="7.83769"
                           zFract="0.34588905"/>
                     <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="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.6987"
                           zFract="0.24971567"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.82079"
                           zFract="0.24797162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22187"
                           xFract="0.31812941"
                           y3="5.10173"
                           yFract="0.56873952"
                           z3="5.82536"
                           zFract="0.24818961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.31827814"
                           y3="7.34177"
                           yFract="0.81845859"
                           z3="5.98598"
                           zFract="0.24830402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81547"
                           xFract="0.14393891"
                           y3="5.79038"
                           yFract="0.64551004"
                           z3="7.84882"
                           zFract="0.34650298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08747"
                           xFract="0.14389922"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.00676"
                           zFract="0.34658025"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39134"
                           xFract="0.39390986"
                           y3="5.77281"
                           yFract="0.64355134"
                           z3="8.02421"
                           zFract="0.34736919"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14793"
                           zFract="0.34579427"/>
                     <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="6.21531"
                           xFract="0.56615306"
                           y3="0.62392"
                           yFract="0.06955444"
                           z3="5.69808"
                           zFract="0.24968577"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56880264"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.82519"
                           zFract="0.24818136"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897773"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.8209"
                           zFract="0.24797616"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10739"
                           xFract="0.81851367"
                           y3="2.85448"
                           yFract="0.31821668"
                           z3="5.98597"
                           zFract="0.24830374"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64601891"
                           y3="1.28629"
                           yFract="0.14339527"
                           z3="7.8535"
                           zFract="0.34672468"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68862"
                           xFract="0.64373606"
                           y3="3.53217"
                           yFract="0.39376538"
                           z3="8.02409"
                           zFract="0.34736233"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97314"
                           xFract="0.8924943"
                           y3="1.28855"
                           yFract="0.14364722"
                           z3="8.00869"
                           zFract="0.34667682"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2444"
                           xFract="0.88971203"
                           y3="3.55157"
                           yFract="0.39592809"
                           z3="8.14822"
                           zFract="0.34580787"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81024"
                           xFract="0.56849236"
                           y3="5.09886"
                           yFract="0.56841957"
                           z3="5.99074"
                           zFract="0.24852323"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10174"
                           xFract="0.56873666"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.14333"
                           zFract="0.24824383"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39904"
                           xFract="0.81863143"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="6.14356"
                           zFract="0.24825542"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68969"
                           xFract="0.81882523"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="6.29597"
                           zFract="0.24797095"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97708"
                           xFract="0.64379868"
                           y3="5.7739"
                           yFract="0.64367286"
                           z3="8.1796"
                           zFract="0.34723276"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27534"
                           xFract="0.64553385"
                           y3="8.00257"
                           yFract="0.8921244"
                           z3="8.32707"
                           zFract="0.34671764"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55423"
                           xFract="0.89220799"
                           y3="5.78668"
                           yFract="0.64509757"
                           z3="8.32093"
                           zFract="0.34643867"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85084"
                           xFract="0.8934427"
                           y3="8.02149"
                           yFract="0.8942336"
                           z3="8.47783"
                           zFract="0.34636267"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41078"
                           xFract="0.22050507"
                           y3="1.9664"
                           yFract="0.21921376"
                           z3="9.57056"
                           zFract="0.43812203"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.38921"
                           xFract="0.47925797"
                           y3="4.23216"
                           yFract="0.47180009"
                           z3="9.01737"
                           zFract="0.39677547"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
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                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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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                           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="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38442"
                           zFract="0.24970641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.06966105"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.53683"
                           zFract="0.2494892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53662"
                           zFract="0.24947957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92681"
                           xFract="0.3179308"
                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.6939"
                           zFract="0.24948727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18411"
                           xFract="0.14097352"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.59216"
                           zFract="0.34955511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088043"
                           y3="3.58272"
                           yFract="0.39940068"
                           z3="7.75449"
                           zFract="0.34949321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86062"
                           xFract="0.3998065"
                           y3="1.26133"
                           yFract="0.14061274"
                           z3="7.75383"
                           zFract="0.34945797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14103"
                           xFract="0.39628609"
                           y3="3.55357"
                           yFract="0.39615105"
                           z3="7.83771"
                           zFract="0.34588995"/>
                     <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="3.63725"
                           xFract="0.06962107"
                           y3="5.07773"
                           yFract="0.56606401"
                           z3="5.69869"
                           zFract="0.2497152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.82078"
                           zFract="0.24797114"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22186"
                           xFract="0.31812788"
                           y3="5.10174"
                           yFract="0.56874064"
                           z3="5.82533"
                           zFract="0.2481882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51025"
                           xFract="0.3182787"
                           y3="7.34176"
                           yFract="0.81845748"
                           z3="5.98598"
                           zFract="0.24830404"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8155"
                           xFract="0.14394292"
                           y3="5.79036"
                           yFract="0.64550781"
                           z3="7.84874"
                           zFract="0.34649915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0875"
                           xFract="0.14390156"
                           y3="8.00531"
                           yFract="0.89242986"
                           z3="8.00671"
                           zFract="0.34657779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39134"
                           xFract="0.39391097"
                           y3="5.77279"
                           yFract="0.64354911"
                           z3="8.02422"
                           zFract="0.34736969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68181"
                           xFract="0.39613979"
                           y3="7.97901"
                           yFract="0.88949794"
                           z3="8.14791"
                           zFract="0.34579333"/>
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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"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08187"
                           xFract="0.06983097"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.38433"
                           zFract="0.24970217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.06966105"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.53673"
                           zFract="0.24948448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64833"
                           xFract="0.31800104"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.53652"
                           zFract="0.24947485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92685"
                           xFract="0.31793356"
                           y3="2.85098"
                           yFract="0.3178265"
                           z3="5.69388"
                           zFract="0.24948617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1841"
                           xFract="0.14097255"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.59207"
                           zFract="0.34955089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51559"
                           xFract="0.14088099"
                           y3="3.58271"
                           yFract="0.39939957"
                           z3="7.75438"
                           zFract="0.34948804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86063"
                           xFract="0.39980747"
                           y3="1.26133"
                           yFract="0.14061274"
                           z3="7.75373"
                           zFract="0.34945323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14112"
                           xFract="0.39629257"
                           y3="3.55361"
                           yFract="0.39615551"
                           z3="7.83782"
                           zFract="0.34589481"/>
                     <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="3.63725"
                           xFract="0.06962163"
                           y3="5.07772"
                           yFract="0.56606289"
                           z3="5.69861"
                           zFract="0.24971145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810447"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.82069"
                           zFract="0.2479669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22185"
                           xFract="0.31812581"
                           y3="5.10176"
                           yFract="0.56874287"
                           z3="5.82514"
                           zFract="0.24817924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51024"
                           xFract="0.31828106"
                           y3="7.3417"
                           yFract="0.81845079"
                           z3="5.98595"
                           zFract="0.24830275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81562"
                           xFract="0.14396229"
                           y3="5.79022"
                           yFract="0.64549221"
                           z3="7.84829"
                           zFract="0.34647782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08765"
                           xFract="0.14391384"
                           y3="8.00535"
                           yFract="0.89243432"
                           z3="8.00646"
                           zFract="0.34656551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39133"
                           xFract="0.39391611"
                           y3="5.77268"
                           yFract="0.64353685"
                           z3="8.02433"
                           zFract="0.34737509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68182"
                           xFract="0.39614132"
                           y3="7.9790"
                           yFract="0.88949683"
                           z3="8.14783"
                           zFract="0.34578954"/>
                     <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="6.21529"
                           xFract="0.56615002"
                           y3="0.62394"
                           yFract="0.06955667"
                           z3="5.69798"
                           zFract="0.24968108"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52339"
                           xFract="0.56880471"
                           y3="2.85318"
                           yFract="0.31807176"
                           z3="5.82496"
                           zFract="0.24817052"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81897829"
                           y3="0.60994"
                           yFract="0.06799595"
                           z3="5.82083"
                           zFract="0.24797287"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10733"
                           xFract="0.81850621"
                           y3="2.85451"
                           yFract="0.31822003"
                           z3="5.98593"
                           zFract="0.24830198"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42204"
                           xFract="0.64602446"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="7.85337"
                           zFract="0.34671871"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68852"
                           xFract="0.64372528"
                           y3="3.53219"
                           yFract="0.39376761"
                           z3="8.02421"
                           zFract="0.34736824"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97315"
                           xFract="0.89249304"
                           y3="1.28859"
                           yFract="0.14365167"
                           z3="8.00853"
                           zFract="0.34666918"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2444"
                           xFract="0.88971148"
                           y3="3.55158"
                           yFract="0.39592921"
                           z3="8.14812"
                           zFract="0.34580314"/>
                     <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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                  <formula concise="HClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="5.3842"
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                           yFract="0.31793575"
                           z3="5.53661"
                           zFract="0.24947885"/>
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                           y3="0.62422"
                           yFract="0.06958788"
                           z3="5.5364"
                           zFract="0.24946918"/>
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                           y3="2.8510"
                           yFract="0.31782873"
                           z3="5.69384"
                           zFract="0.24948408"/>
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                           yFract="0.14083235"
                           z3="7.59196"
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                           yFract="0.39939734"
                           z3="7.75424"
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                           y3="1.26132"
                           yFract="0.14061162"
                           z3="7.75361"
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                           yFract="0.3961622"
                           z3="7.83797"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08187"
                           xFract="0.06983042"
                           y3="0.62574"
                           yFract="0.06975733"
                           z3="5.38395"
                           zFract="0.24968423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3590"
                           xFract="0.06965912"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.53635"
                           zFract="0.24946662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64834"
                           xFract="0.31800145"
                           y3="0.62422"
                           yFract="0.06958788"
                           z3="5.53614"
                           zFract="0.24945689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92703"
                           xFract="0.31794707"
                           y3="2.85105"
                           yFract="0.31783431"
                           z3="5.69378"
                           zFract="0.24948082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18405"
                           xFract="0.14096827"
                           y3="1.26329"
                           yFract="0.14083124"
                           z3="7.59173"
                           zFract="0.34953502"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5156"
                           xFract="0.14088473"
                           y3="3.58266"
                           yFract="0.399394"
                           z3="7.75394"
                           zFract="0.34946735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86067"
                           xFract="0.399813"
                           y3="1.2613"
                           yFract="0.14060939"
                           z3="7.75337"
                           zFract="0.34943619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14146"
                           xFract="0.396316"
                           y3="3.55378"
                           yFract="0.39617446"
                           z3="7.83828"
                           zFract="0.34591523"/>
                     <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="3.63723"
                           xFract="0.06962025"
                           y3="5.07771"
                           yFract="0.56606178"
                           z3="5.69827"
                           zFract="0.24969549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92419"
                           xFract="0.06810295"
                           y3="7.34528"
                           yFract="0.81884989"
                           z3="5.82037"
                           zFract="0.24795182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22178"
                           xFract="0.31811404"
                           y3="5.10185"
                           yFract="0.5687529"
                           z3="5.82441"
                           zFract="0.24814487"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51023"
                           xFract="0.31829342"
                           y3="7.34146"
                           yFract="0.81842403"
                           z3="5.98583"
                           zFract="0.24829753"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81613"
                           xFract="0.14404269"
                           y3="5.78966"
                           yFract="0.64542978"
                           z3="7.84649"
                           zFract="0.34639242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08824"
                           xFract="0.14396254"
                           y3="8.0055"
                           yFract="0.89245104"
                           z3="8.00543"
                           zFract="0.34651499"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39129"
                           xFract="0.39393668"
                           y3="5.77224"
                           yFract="0.6434878"
                           z3="8.02477"
                           zFract="0.34739669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68187"
                           xFract="0.39614782"
                           y3="7.97897"
                           yFract="0.88949348"
                           z3="8.14751"
                           zFract="0.34577436"/>
                     <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="6.21523"
                           xFract="0.56614089"
                           y3="0.6240"
                           yFract="0.06956336"
                           z3="5.69762"
                           zFract="0.24966418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52342"
                           xFract="0.56881206"
                           y3="2.8531"
                           yFract="0.31806284"
                           z3="5.82417"
                           zFract="0.24813332"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82278"
                           xFract="0.81898092"
                           y3="0.60991"
                           yFract="0.06799261"
                           z3="5.82056"
                           zFract="0.24796017"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1071"
                           xFract="0.81847676"
                           y3="2.85464"
                           yFract="0.31823452"
                           z3="5.9858"
                           zFract="0.2482963"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42201"
                           xFract="0.64603933"
                           y3="1.28587"
                           yFract="0.14334845"
                           z3="7.85294"
                           zFract="0.34669906"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68819"
                           xFract="0.64368783"
                           y3="3.53229"
                           yFract="0.39377876"
                           z3="8.02463"
                           zFract="0.34738883"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97316"
                           xFract="0.89248568"
                           y3="1.28874"
                           yFract="0.1436684"
                           z3="8.00799"
                           zFract="0.34664344"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24439"
                           xFract="0.88970884"
                           y3="3.55161"
                           yFract="0.39593255"
                           z3="8.14775"
                           zFract="0.34578567"/>
                     <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="8.81038"
                           xFract="0.568502"
                           y3="5.09893"
                           yFract="0.56842738"
                           z3="5.98963"
                           zFract="0.24847037"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10166"
                           xFract="0.56872893"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.14288"
                           zFract="0.24822285"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39904"
                           xFract="0.81863365"
                           y3="5.10073"
                           yFract="0.56862804"
                           z3="6.14315"
                           zFract="0.24823616"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68974"
                           xFract="0.81882951"
                           y3="7.34396"
                           yFract="0.81870273"
                           z3="6.2955"
                           zFract="0.24794863"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97749"
                           xFract="0.64382332"
                           y3="5.77417"
                           yFract="0.64370296"
                           z3="8.17924"
                           zFract="0.34721415"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27501"
                           xFract="0.64549084"
                           y3="8.00277"
                           yFract="0.8921467"
                           z3="8.32633"
                           zFract="0.34668336"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55345"
                           xFract="0.8921909"
                           y3="5.78563"
                           yFract="0.64498051"
                           z3="8.31802"
                           zFract="0.34630547"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85023"
                           xFract="0.89328656"
                           y3="8.02324"
                           yFract="0.89442869"
                           z3="8.4734"
                           zFract="0.34615264"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41077"
                           xFract="0.22050355"
                           y3="1.96641"
                           yFract="0.21921487"
                           z3="9.57041"
                           zFract="0.43811497"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.3890"
                           xFract="0.47923101"
                           y3="4.23228"
                           yFract="0.47181346"
                           z3="9.0155"
                           zFract="0.39668771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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"
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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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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.08186"
                           xFract="0.0698289"
                           y3="0.62575"
                           yFract="0.06975845"
                           z3="5.38345"
                           zFract="0.24966067"/>
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                           x3="2.35899"
                           xFract="0.06965815"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.53585"
                           zFract="0.24944308"/>
                     <atom elementType="Cu"
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                           x3="3.64834"
                           xFract="0.31800034"
                           y3="0.62424"
                           yFract="0.06959011"
                           z3="5.53564"
                           zFract="0.24943328"/>
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                           id="a12"
                           x3="4.92727"
                           xFract="0.31796472"
                           y3="2.85115"
                           yFract="0.31784545"
                           z3="5.69365"
                           zFract="0.24947383"/>
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                           x3="2.18398"
                           xFract="0.14096206"
                           y3="1.26328"
                           yFract="0.14083012"
                           z3="7.59127"
                           zFract="0.34951355"/>
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                           xFract="0.14088903"
                           y3="3.5826"
                           yFract="0.39938731"
                           z3="7.75335"
                           zFract="0.3494396"/>
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                           x3="4.86072"
                           xFract="0.39982005"
                           y3="1.26126"
                           yFract="0.14060493"
                           z3="7.75288"
                           zFract="0.34941301"/>
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                           id="a16"
                           x3="6.14192"
                           xFract="0.39634769"
                           y3="3.55401"
                           yFract="0.3962001"
                           z3="7.83889"
                           zFract="0.34594228"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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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                           xFract="0.06961942"
                           y3="5.07769"
                           yFract="0.56605955"
                           z3="5.69783"
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                           xFract="0.06810239"
                           y3="7.34529"
                           yFract="0.818851"
                           z3="5.81993"
                           zFract="0.24793106"/>
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                           x3="6.22169"
                           xFract="0.31809868"
                           y3="5.10197"
                           yFract="0.56876628"
                           z3="5.82342"
                           zFract="0.24809825"/>
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                           xFract="0.31830829"
                           y3="7.34114"
                           yFract="0.81838836"
                           z3="5.98567"
                           zFract="0.2482906"/>
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                           x3="4.81681"
                           xFract="0.14415007"
                           y3="5.78891"
                           yFract="0.64534617"
                           z3="7.84408"
                           zFract="0.34627808"/>
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                           x3="6.08903"
                           xFract="0.14402725"
                           y3="8.00571"
                           yFract="0.89247445"
                           z3="8.00406"
                           zFract="0.34644776"/>
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                           x3="7.39124"
                           xFract="0.39396461"
                           y3="5.77165"
                           yFract="0.64342203"
                           z3="8.02535"
                           zFract="0.34742516"/>
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                           x3="8.68193"
                           xFract="0.39615528"
                           y3="7.97894"
                           yFract="0.88949014"
                           z3="8.14708"
                           zFract="0.34575396"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
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                           yFract="0.16843362"
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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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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           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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                           y3="4.42622"
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62577"
                           yFract="0.06976068"
                           z3="5.38244"
                           zFract="0.24961302"/>
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                           y3="2.85195"
                           yFract="0.31793464"
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                           x3="3.64836"
                           xFract="0.31800116"
                           y3="0.62426"
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                           z3="5.53462"
                           zFract="0.2493851"/>
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                           y3="2.85135"
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                           z3="5.69339"
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                           y3="1.26325"
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                           z3="7.59035"
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                           xFract="0.14089763"
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                           yFract="0.39937393"
                           z3="7.75217"
                           zFract="0.34938411"/>
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                           xFract="0.39983513"
                           y3="1.26118"
                           yFract="0.14059602"
                           z3="7.75191"
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                           xFract="0.39641067"
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                           z3="7.84011"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           y3="8.91134"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06961681"
                           y3="5.07765"
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                           z3="5.69694"
                           zFract="0.24963308"/>
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                           xFract="0.06810128"
                           y3="7.34531"
                           yFract="0.81885323"
                           z3="5.81905"
                           zFract="0.24788954"/>
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                           y3="5.10222"
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                           zFract="0.24800597"/>
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                           y3="7.34049"
                           yFract="0.8183159"
                           z3="5.98535"
                           zFract="0.24827675"/>
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                           y3="5.78742"
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                           z3="7.83927"
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                           xFract="0.14415762"
                           y3="8.00613"
                           yFract="0.89252127"
                           z3="8.00132"
                           zFract="0.34631328"/>
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                           y3="5.77048"
                           yFract="0.6432916"
                           z3="8.02652"
                           zFract="0.3474826"/>
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                           xFract="0.39617036"
                           y3="7.97886"
                           yFract="0.88948122"
                           z3="8.14622"
                           zFract="0.34571323"/>
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                           y3="1.51089"
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                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           y3="1.51089"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.96452"
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                           zFract="0.24798448"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08184"
                           xFract="0.06982419"
                           y3="0.6258"
                           yFract="0.06976402"
                           z3="5.38043"
                           zFract="0.24951825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3589"
                           xFract="0.06965112"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.53281"
                           zFract="0.24930005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64838"
                           xFract="0.31800032"
                           y3="0.62431"
                           yFract="0.06959791"
                           z3="5.53259"
                           zFract="0.24928924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9287"
                           xFract="0.31807018"
                           y3="2.85174"
                           yFract="0.31791123"
                           z3="5.69288"
                           zFract="0.24943242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18359"
                           xFract="0.1409288"
                           y3="1.2632"
                           yFract="0.1408212"
                           z3="7.58851"
                           zFract="0.34938468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51566"
                           xFract="0.14091385"
                           y3="3.58224"
                           yFract="0.39934717"
                           z3="7.74982"
                           zFract="0.34927362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86103"
                           xFract="0.39986335"
                           y3="1.26102"
                           yFract="0.14057818"
                           z3="7.74996"
                           zFract="0.34927484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14465"
                           xFract="0.39653662"
                           y3="3.55536"
                           yFract="0.3963506"
                           z3="7.84256"
                           zFract="0.34610519"/>
                     <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="3.63707"
                           xFract="0.06961311"
                           y3="5.07756"
                           yFract="0.56604506"
                           z3="5.69516"
                           zFract="0.24954957"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92418"
                           xFract="0.06809809"
                           y3="7.34535"
                           yFract="0.81885769"
                           z3="5.8173"
                           zFract="0.24780699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22114"
                           xFract="0.31800498"
                           y3="5.1027"
                           yFract="0.56884766"
                           z3="5.81752"
                           zFract="0.24782044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51005"
                           xFract="0.31840152"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="5.98472"
                           zFract="0.24824948"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8209"
                           xFract="0.14479365"
                           y3="5.78444"
                           yFract="0.64484785"
                           z3="7.82965"
                           zFract="0.34559337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09378"
                           xFract="0.14441643"
                           y3="8.00697"
                           yFract="0.89261491"
                           z3="7.99583"
                           zFract="0.34604391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39091"
                           xFract="0.39412818"
                           y3="5.76813"
                           yFract="0.64302962"
                           z3="8.02885"
                           zFract="0.34759702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68228"
                           xFract="0.39620189"
                           y3="7.97871"
                           yFract="0.8894645"
                           z3="8.14449"
                           zFract="0.34563122"/>
                     <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="6.21468"
                           xFract="0.5660594"
                           y3="0.62451"
                           yFract="0.06962021"
                           z3="5.69431"
                           zFract="0.24950885"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5237"
                           xFract="0.56887855"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.8168"
                           zFract="0.24778621"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82288"
                           xFract="0.81900669"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.81812"
                           zFract="0.24784532"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10499"
                           xFract="0.81820782"
                           y3="2.85581"
                           yFract="0.31836495"
                           z3="5.9846"
                           zFract="0.24824385"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42182"
                           xFract="0.64618978"
                           y3="1.28283"
                           yFract="0.14300955"
                           z3="7.84891"
                           zFract="0.34651467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6851"
                           xFract="0.64333971"
                           y3="3.53318"
                           yFract="0.39387798"
                           z3="8.02847"
                           zFract="0.34757731"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97332"
                           xFract="0.89242729"
                           y3="1.29007"
                           yFract="0.14381666"
                           z3="8.0029"
                           zFract="0.34640076"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24434"
                           xFract="0.88969013"
                           y3="3.55186"
                           yFract="0.39596042"
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                  <formula concise="HClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a49" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08253"
                           xFract="0.06983869"
                           y3="0.62674"
                           yFract="0.06986881"
                           z3="5.37799"
                           zFract="0.24939965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35888"
                           xFract="0.06970194"
                           y3="2.85098"
                           yFract="0.3178265"
                           z3="5.53128"
                           zFract="0.24922956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64759"
                           xFract="0.31790229"
                           y3="0.6247"
                           yFract="0.06964139"
                           z3="5.53129"
                           zFract="0.24922958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9338"
                           xFract="0.31839936"
                           y3="2.85469"
                           yFract="0.31824009"
                           z3="5.69914"
                           zFract="0.24970793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18422"
                           xFract="0.14095694"
                           y3="1.26379"
                           yFract="0.14088698"
                           z3="7.58883"
                           zFract="0.34939696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51654"
                           xFract="0.1410861"
                           y3="3.58067"
                           yFract="0.39917215"
                           z3="7.74882"
                           zFract="0.34922656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86034"
                           xFract="0.39973057"
                           y3="1.26221"
                           yFract="0.14071084"
                           z3="7.74892"
                           zFract="0.3492258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14947"
                           xFract="0.39695701"
                           y3="3.55618"
                           yFract="0.39644201"
                           z3="7.85774"
                           zFract="0.34680564"/>
                     <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="3.6375"
                           xFract="0.06974019"
                           y3="5.07602"
                           yFract="0.56587338"
                           z3="5.69312"
                           zFract="0.24945471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92602"
                           xFract="0.06828984"
                           y3="7.3451"
                           yFract="0.81882982"
                           z3="5.81558"
                           zFract="0.247721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22196"
                           xFract="0.31809202"
                           y3="5.10256"
                           yFract="0.56883205"
                           z3="5.80976"
                           zFract="0.24745243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51043"
                           xFract="0.31880421"
                           y3="7.33261"
                           yFract="0.81743744"
                           z3="5.98941"
                           zFract="0.24848053"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81355"
                           xFract="0.1437622"
                           y3="5.79022"
                           yFract="0.64549221"
                           z3="7.82578"
                           zFract="0.34542246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09239"
                           xFract="0.14435593"
                           y3="8.00564"
                           yFract="0.89246665"
                           z3="7.99383"
                           zFract="0.34595584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39196"
                           xFract="0.39460118"
                           y3="5.76144"
                           yFract="0.64228382"
                           z3="8.04425"
                           zFract="0.34833126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68212"
                           xFract="0.39621863"
                           y3="7.97813"
                           yFract="0.88939984"
                           z3="8.14212"
                           zFract="0.34552091"/>
                     <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="6.21421"
                           xFract="0.56599342"
                           y3="0.62488"
                           yFract="0.06966146"
                           z3="5.69518"
                           zFract="0.24955061"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52398"
                           xFract="0.56896448"
                           y3="2.85133"
                           yFract="0.31786552"
                           z3="5.81053"
                           zFract="0.24749154"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82328"
                           xFract="0.81882545"
                           y3="0.61358"
                           yFract="0.06840174"
                           z3="5.81511"
                           zFract="0.24769563"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09932"
                           xFract="0.81749259"
                           y3="2.85882"
                           yFract="0.3187005"
                           z3="5.98991"
                           zFract="0.24850555"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42067"
                           xFract="0.64632962"
                           y3="1.27831"
                           yFract="0.14250566"
                           z3="7.84459"
                           zFract="0.34632185"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68169"
                           xFract="0.64293401"
                           y3="3.53455"
                           yFract="0.39403071"
                           z3="8.04241"
                           zFract="0.34824213"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97381"
                           xFract="0.89241857"
                           y3="1.29108"
                           yFract="0.14392926"
                           z3="8.0007"
                           zFract="0.34629393"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24297"
                           xFract="0.88962489"
                           y3="3.55065"
                           yFract="0.39582553"
                           z3="8.14177"
                           zFract="0.34550942"/>
                     <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="8.81334"
                           xFract="0.56869983"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.97453"
                           zFract="0.24774721"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1004"
                           xFract="0.56862157"
                           y3="7.34235"
                           yFract="0.81852325"
                           z3="6.1406"
                           zFract="0.24811942"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39679"
                           xFract="0.81850334"
                           y3="5.09916"
                           yFract="0.56845302"
                           z3="6.13857"
                           zFract="0.24802933"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68824"
                           xFract="0.81869728"
                           y3="7.34373"
                           yFract="0.81867709"
                           z3="6.28882"
                           zFract="0.24763838"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98531"
                           xFract="0.64428381"
                           y3="5.77949"
                           yFract="0.64429603"
                           z3="8.17293"
                           zFract="0.34688518"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27165"
                           xFract="0.64511551"
                           y3="8.00368"
                           yFract="0.89224814"
                           z3="8.32042"
                           zFract="0.34641289"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54945"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.22">
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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"
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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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06985995"
                           y3="0.62815"
                           yFract="0.070026"
                           z3="5.37432"
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                           xFract="0.06977748"
                           y3="2.84955"
                           yFract="0.31766709"
                           z3="5.5290"
                           zFract="0.24912456"/>
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                           x3="3.64641"
                           xFract="0.31775602"
                           y3="0.62528"
                           yFract="0.06970605"
                           z3="5.52933"
                           zFract="0.2491396"/>
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                           id="a12"
                           x3="4.94145"
                           xFract="0.31889284"
                           y3="2.85912"
                           yFract="0.31873395"
                           z3="5.70853"
                           zFract="0.25012119"/>
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                           x3="2.18516"
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                           y3="1.26468"
                           yFract="0.14098619"
                           z3="7.5893"
                           zFract="0.34941493"/>
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                           xFract="0.14134379"
                           y3="3.57831"
                           yFract="0.39890906"
                           z3="7.74733"
                           zFract="0.34915647"/>
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                           x3="4.8593"
                           xFract="0.39953063"
                           y3="1.2640"
                           yFract="0.14091039"
                           z3="7.74736"
                           zFract="0.34915226"/>
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                           xFract="0.39758662"
                           y3="3.55741"
                           yFract="0.39657913"
                           z3="7.88051"
                           zFract="0.34785635"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           xFract="0.06993089"
                           y3="5.0737"
                           yFract="0.56561474"
                           z3="5.69007"
                           zFract="0.24931293"/>
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                           y3="7.34472"
                           yFract="0.81878746"
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                           zFract="0.24759199"/>
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                           x3="6.22319"
                           xFract="0.31822313"
                           y3="5.10234"
                           yFract="0.56880752"
                           z3="5.79812"
                           zFract="0.24690042"/>
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                           xFract="0.31940699"
                           y3="7.32273"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08323"
                           xFract="0.06985249"
                           y3="0.62771"
                           yFract="0.06997695"
                           z3="5.37547"
                           zFract="0.24927719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35885"
                           xFract="0.06975346"
                           y3="2.8500"
                           yFract="0.31771725"
                           z3="5.52971"
                           zFract="0.24915726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64678"
                           xFract="0.31780178"
                           y3="0.6251"
                           yFract="0.06968598"
                           z3="5.52994"
                           zFract="0.24916759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93906"
                           xFract="0.31873844"
                           y3="2.85774"
                           yFract="0.3185801"
                           z3="5.7056"
                           zFract="0.24999225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18487"
                           xFract="0.1409859"
                           y3="1.2644"
                           yFract="0.14095498"
                           z3="7.58915"
                           zFract="0.34940916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51744"
                           xFract="0.14126362"
                           y3="3.57904"
                           yFract="0.39899044"
                           z3="7.74779"
                           zFract="0.34917812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85963"
                           xFract="0.39959363"
                           y3="1.26344"
                           yFract="0.14084796"
                           z3="7.74784"
                           zFract="0.34917488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15444"
                           xFract="0.39739023"
                           y3="3.55703"
                           yFract="0.39653677"
                           z3="7.87341"
                           zFract="0.34752871"/>
                     <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="3.63794"
                           xFract="0.06987158"
                           y3="5.07442"
                           yFract="0.56569501"
                           z3="5.69102"
                           zFract="0.2493571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92792"
                           xFract="0.06848849"
                           y3="7.34483"
                           yFract="0.81879972"
                           z3="5.81381"
                           zFract="0.24763251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22281"
                           xFract="0.31818251"
                           y3="5.10241"
                           yFract="0.56881533"
                           z3="5.80175"
                           zFract="0.24707256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51081"
                           xFract="0.31921855"
                           y3="7.32581"
                           yFract="0.81667938"
                           z3="5.99426"
                           zFract="0.24871946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80596"
                           xFract="0.14269755"
                           y3="5.79618"
                           yFract="0.64615662"
                           z3="7.82179"
                           zFract="0.34524628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09096"
                           xFract="0.14429377"
                           y3="8.00427"
                           yFract="0.89231392"
                           z3="7.99177"
                           zFract="0.34586513"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39303"
                           xFract="0.39508833"
                           y3="5.75453"
                           yFract="0.64151349"
                           z3="8.06013"
                           zFract="0.34908845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68195"
                           xFract="0.39623496"
                           y3="7.97754"
                           yFract="0.88933406"
                           z3="8.13967"
                           zFract="0.34540686"/>
                     <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="6.21373"
                           xFract="0.56592537"
                           y3="0.62527"
                           yFract="0.06970494"
                           z3="5.69607"
                           zFract="0.24959331"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52427"
                           xFract="0.56905304"
                           y3="2.85024"
                           yFract="0.31774401"
                           z3="5.80405"
                           zFract="0.24718699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8237"
                           xFract="0.81863893"
                           y3="0.61767"
                           yFract="0.06885769"
                           z3="5.81199"
                           zFract="0.24754048"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09346"
                           xFract="0.81675454"
                           y3="2.86191"
                           yFract="0.31904498"
                           z3="5.99538"
                           zFract="0.24877521"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41949"
                           xFract="0.64647433"
                           y3="1.27365"
                           yFract="0.14198617"
                           z3="7.84012"
                           zFract="0.34612228"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67817"
                           xFract="0.64251545"
                           y3="3.53596"
                           yFract="0.39418789"
                           z3="8.05678"
                           zFract="0.34892747"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97431"
                           xFract="0.89240859"
                           y3="1.29213"
                           yFract="0.14404631"
                           z3="7.99842"
                           zFract="0.34618324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24154"
                           xFract="0.88955552"
                           y3="3.54941"
                           yFract="0.39568729"
                           z3="8.13912"
                           zFract="0.34539067"/>
                     <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="8.81535"
                           xFract="0.56883138"
                           y3="5.10165"
                           yFract="0.5687306"
                           z3="5.96723"
                           zFract="0.24739533"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09966"
                           xFract="0.56856448"
                           y3="7.34209"
                           yFract="0.81849427"
                           z3="6.14162"
                           zFract="0.24817008"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39453"
                           xFract="0.81835874"
                           y3="5.09783"
                           yFract="0.56830475"
                           z3="6.13685"
                           zFract="0.24795697"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68633"
                           xFract="0.81853209"
                           y3="7.34338"
                           yFract="0.81863807"
                           z3="6.28538"
                           zFract="0.24748228"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99037"
                           xFract="0.64457857"
                           y3="5.78299"
                           yFract="0.64468621"
                           z3="8.16904"
                           zFract="0.34668133"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27063"
                           xFract="0.64504912"
                           y3="8.0031"
                           yFract="0.89218349"
                           z3="8.31978"
                           zFract="0.34638662"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55114"
                           xFract="0.89221472"
                           y3="5.78118"
                           yFract="0.64448443"
                           z3="8.29869"
                           zFract="0.34540816"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84975"
                           xFract="0.89302192"
                           y3="8.02717"
                           yFract="0.8948668"
                           z3="8.44471"
                           zFract="0.34479474"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41074"
                           xFract="0.22043568"
                           y3="1.96758"
                           yFract="0.2193453"
                           z3="9.56489"
                           zFract="0.43785284"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.37847"
                           xFract="0.4778855"
                           y3="4.23818"
                           yFract="0.47247119"
                           z3="8.95481"
                           zFract="0.39384673"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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>
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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="1.08344"
                           xFract="0.06986945"
                           y3="0.62777"
                           yFract="0.06998363"
                           z3="5.37545"
                           zFract="0.24927554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.06978489"
                           y3="2.84973"
                           yFract="0.31768715"
                           z3="5.5296"
                           zFract="0.24915203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64659"
                           xFract="0.31777231"
                           y3="0.6253"
                           yFract="0.06970828"
                           z3="5.5299"
                           zFract="0.24916592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94114"
                           xFract="0.31887342"
                           y3="2.85893"
                           yFract="0.31871277"
                           z3="5.70887"
                           zFract="0.25013844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18471"
                           xFract="0.14098709"
                           y3="1.2641"
                           yFract="0.14092154"
                           z3="7.58909"
                           zFract="0.34940729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51806"
                           xFract="0.14130967"
                           y3="3.57929"
                           yFract="0.39901831"
                           z3="7.74771"
                           zFract="0.34917214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85954"
                           xFract="0.39955883"
                           y3="1.26391"
                           yFract="0.14090035"
                           z3="7.74795"
                           zFract="0.34917954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15163"
                           xFract="0.39719968"
                           y3="3.55557"
                           yFract="0.39637401"
                           z3="7.87444"
                           zFract="0.34758782"/>
                     <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="3.63733"
                           xFract="0.06984593"
                           y3="5.07382"
                           yFract="0.56562812"
                           z3="5.69058"
                           zFract="0.24933912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92811"
                           xFract="0.06846355"
                           y3="7.34561"
                           yFract="0.81888667"
                           z3="5.8129"
                           zFract="0.24758776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22364"
                           xFract="0.31831439"
                           y3="5.10148"
                           yFract="0.56871165"
                           z3="5.80404"
                           zFract="0.24717969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51073"
                           xFract="0.31935076"
                           y3="7.32329"
                           yFract="0.81639845"
                           z3="5.99679"
                           zFract="0.24884319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80362"
                           xFract="0.14238084"
                           y3="5.79781"
                           yFract="0.64633834"
                           z3="7.82237"
                           zFract="0.34527766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09006"
                           xFract="0.14425287"
                           y3="8.00344"
                           yFract="0.89222139"
                           z3="7.99256"
                           zFract="0.34590636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39334"
                           xFract="0.39490061"
                           y3="5.75845"
                           yFract="0.64195049"
                           z3="8.06218"
                           zFract="0.34917767"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68114"
                           xFract="0.39617887"
                           y3="7.97714"
                           yFract="0.88928947"
                           z3="8.13953"
                           zFract="0.34540327"/>
                     <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="6.21315"
                           xFract="0.56589151"
                           y3="0.62487"
                           yFract="0.06966034"
                           z3="5.69619"
                           zFract="0.2496013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52389"
                           xFract="0.56895911"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.80609"
                           zFract="0.24728256"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" 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"/>
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                     <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 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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="1.08403"
                           xFract="0.06991705"
                           y3="0.62794"
                           yFract="0.07000259"
                           z3="5.37541"
                           zFract="0.24927167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35952"
                           xFract="0.06987542"
                           y3="2.84897"
                           yFract="0.31760243"
                           z3="5.52929"
                           zFract="0.24913724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64604"
                           xFract="0.31768805"
                           y3="0.62586"
                           yFract="0.06977071"
                           z3="5.52979"
                           zFract="0.24916139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94717"
                           xFract="0.31926417"
                           y3="2.86239"
                           yFract="0.31909849"
                           z3="5.71835"
                           zFract="0.25056224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18427"
                           xFract="0.14099342"
                           y3="1.26322"
                           yFract="0.14082343"
                           z3="7.58893"
                           zFract="0.34940249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51986"
                           xFract="0.14144423"
                           y3="3.5800"
                           yFract="0.39909746"
                           z3="7.74747"
                           zFract="0.34915444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85928"
                           xFract="0.39945984"
                           y3="1.26524"
                           yFract="0.14104862"
                           z3="7.74827"
                           zFract="0.34919316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14347"
                           xFract="0.3966469"
                           y3="3.55132"
                           yFract="0.39590022"
                           z3="7.87742"
                           zFract="0.34775897"/>
                     <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="3.63555"
                           xFract="0.06977216"
                           y3="5.07205"
                           yFract="0.5654308"
                           z3="5.68929"
                           zFract="0.24928639"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92863"
                           xFract="0.06838887"
                           y3="7.34786"
                           yFract="0.8191375"
                           z3="5.81027"
                           zFract="0.24745849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22605"
                           xFract="0.31869617"
                           y3="5.0988"
                           yFract="0.56841289"
                           z3="5.81068"
                           zFract="0.24749028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51051"
                           xFract="0.31973487"
                           y3="7.31599"
                           yFract="0.81558464"
                           z3="6.00411"
                           zFract="0.24920115"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79684"
                           xFract="0.14146279"
                           y3="5.80254"
                           yFract="0.64686564"
                           z3="7.82405"
                           zFract="0.34536853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08742"
                           xFract="0.14413206"
                           y3="8.00102"
                           yFract="0.89195161"
                           z3="7.99485"
                           zFract="0.34602599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39425"
                           xFract="0.3943583"
                           y3="5.7698"
                           yFract="0.64321579"
                           z3="8.06812"
                           zFract="0.34943615"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67878"
                           xFract="0.39601627"
                           y3="7.97596"
                           yFract="0.88915793"
                           z3="8.13911"
                           zFract="0.34539225"/>
                     <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="6.21145"
                           xFract="0.56579049"
                           y3="0.62373"
                           yFract="0.06953326"
                           z3="5.69655"
                           zFract="0.24962509"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5228"
                           xFract="0.56868826"
                           y3="2.85425"
                           yFract="0.31819104"
                           z3="5.81202"
                           zFract="0.24756032"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82551"
                           xFract="0.81882556"
                           y3="0.61746"
                           yFract="0.06883428"
                           z3="5.81139"
                           zFract="0.24750732"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81571967"
                           y3="2.86615"
                           yFract="0.31951765"
                           z3="6.00391"
                           zFract="0.24919417"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41969"
                           xFract="0.64674744"
                           y3="1.26908"
                           yFract="0.14147671"
                           z3="7.83432"
                           zFract="0.34585587"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69638"
                           xFract="0.64476772"
                           y3="3.5271"
                           yFract="0.39320018"
                           z3="8.06218"
                           zFract="0.34914433"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97266"
                           xFract="0.89231907"
                           y3="1.29087"
                           yFract="0.14390585"
                           z3="7.99811"
                           zFract="0.34617549"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24003"
                           xFract="0.88941122"
                           y3="3.54938"
                           yFract="0.39568395"
                           z3="8.13838"
                           zFract="0.34536019"/>
                     <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="8.81324"
                           xFract="0.56868628"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
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                           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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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62766"
                           yFract="0.06997137"
                           z3="5.37602"
                           zFract="0.24930021"/>
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                           y3="2.84852"
                           yFract="0.31755226"
                           z3="5.52947"
                           zFract="0.2491457"/>
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                           y3="0.62622"
                           yFract="0.06981084"
                           z3="5.52988"
                           zFract="0.24916552"/>
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                           xFract="0.31930047"
                           y3="2.86245"
                           yFract="0.31910517"
                           z3="5.71889"
                           zFract="0.25058641"/>
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                           y3="1.26258"
                           yFract="0.14075209"
                           z3="7.5888"
                           zFract="0.3493991"/>
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                           y3="3.58086"
                           yFract="0.39919333"
                           z3="7.74783"
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                           xFract="0.39948043"
                           y3="1.26426"
                           yFract="0.14093937"
                           z3="7.74894"
                           zFract="0.34922739"/>
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                           xFract="0.3966519"
                           y3="3.55217"
                           yFract="0.39599498"
                           z3="7.87933"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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="1.08458"
                           xFract="0.07000464"
                           y3="0.62732"
                           yFract="0.06993347"
                           z3="5.37679"
                           zFract="0.24933618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36013"
                           xFract="0.06999103"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.52969"
                           zFract="0.24915604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64566"
                           xFract="0.31760689"
                           y3="0.62666"
                           yFract="0.06985989"
                           z3="5.52999"
                           zFract="0.24917058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9481"
                           xFract="0.31934685"
                           y3="2.86252"
                           yFract="0.31911298"
                           z3="5.71957"
                           zFract="0.25061686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18296"
                           xFract="0.14094731"
                           y3="1.26177"
                           yFract="0.14066179"
                           z3="7.58863"
                           zFract="0.34939454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51806"
                           xFract="0.1411614"
                           y3="3.58196"
                           yFract="0.39931596"
                           z3="7.74829"
                           zFract="0.34919503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8585"
                           xFract="0.39950717"
                           y3="1.26303"
                           yFract="0.14080225"
                           z3="7.74979"
                           zFract="0.34927076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14468"
                           xFract="0.39665669"
                           y3="3.55325"
                           yFract="0.39611538"
                           z3="7.88174"
                           zFract="0.34795595"/>
                     <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="3.63442"
                           xFract="0.06960517"
                           y3="5.07309"
                           yFract="0.56554674"
                           z3="5.6904"
                           zFract="0.24934025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92747"
                           xFract="0.06823065"
                           y3="7.34869"
                           yFract="0.81923003"
                           z3="5.81124"
                           zFract="0.24750619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22533"
                           xFract="0.31859992"
                           y3="5.09928"
                           yFract="0.5684664"
                           z3="5.81872"
                           zFract="0.24787064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50952"
                           xFract="0.31967582"
                           y3="7.31533"
                           yFract="0.81551107"
                           z3="6.00526"
                           zFract="0.24925933"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79567"
                           xFract="0.1413558"
                           y3="5.80243"
                           yFract="0.64685337"
                           z3="7.82645"
                           zFract="0.34548525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08414"
                           xFract="0.14374781"
                           y3="8.00223"
                           yFract="0.8920865"
                           z3="7.99877"
                           zFract="0.34621826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3931"
                           xFract="0.39428601"
                           y3="5.7691"
                           yFract="0.64313775"
                           z3="8.07355"
                           zFract="0.34969666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67961"
                           xFract="0.39594601"
                           y3="7.97867"
                           yFract="0.88946004"
                           z3="8.14123"
                           zFract="0.34548528"/>
                     <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="6.21061"
                           xFract="0.56574983"
                           y3="0.6230"
                           yFract="0.06945188"
                           z3="5.69554"
                           zFract="0.24958111"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52253"
                           xFract="0.56861274"
                           y3="2.85514"
                           yFract="0.31829026"
                           z3="5.81814"
                           zFract="0.24784817"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8254"
                           xFract="0.81903205"
                           y3="0.61355"
                           yFract="0.06839839"
                           z3="5.81461"
                           zFract="0.24766599"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08535"
                           xFract="0.81576013"
                           y3="2.8657"
                           yFract="0.31946748"
                           z3="6.00302"
                           zFract="0.2491525"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42097"
                           xFract="0.64703887"
                           y3="1.26606"
                           yFract="0.14114004"
                           z3="7.83243"
                           zFract="0.34576811"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69324"
                           xFract="0.64441421"
                           y3="3.5280"
                           yFract="0.39330051"
                           z3="8.06892"
                           zFract="0.34946968"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97264"
                           xFract="0.89264865"
                           y3="1.2849"
                           yFract="0.14324031"
                           z3="7.99967"
                           zFract="0.34625907"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24583"
                           xFract="0.8899069"
                           y3="3.55055"
                           yFract="0.39581438"
                           z3="8.14041"
                           zFract="0.34543721"/>
                     <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="8.81171"
                           xFract="0.56858336"
                           y3="5.09978"
                           yFract="0.56852214"
                           z3="5.98056"
                           zFract="0.24803746"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09933"
                           xFract="0.56835155"
                           y3="7.34535"
                           yFract="0.81885769"
                           z3="6.14016"
                           zFract="0.24809675"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3984"
                           xFract="0.81881613"
                           y3="5.09633"
                           yFract="0.56813753"
                           z3="6.13837"
                           zFract="0.24801998"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68771"
                           xFract="0.81861884"
                           y3="7.34422"
                           yFract="0.81873172"
                           z3="6.29154"
                           zFract="0.24776734"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99849"
                           xFract="0.64526409"
                           y3="5.78478"
                           yFract="0.64488576"
                           z3="8.1606"
                           zFract="0.34625696"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2738"
                           xFract="0.64540497"
                           y3="8.00221"
                           yFract="0.89208427"
                           z3="8.32481"
                           zFract="0.34661612"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55775"
                           xFract="0.89253048"
                           y3="5.7870"
                           yFract="0.64513324"
                           z3="8.31865"
                           zFract="0.34632047"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85359"
                           xFract="0.8940456"
                           y3="8.01542"
                           yFract="0.89355692"
                           z3="8.47496"
                           zFract="0.34622956"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.40865"
                           xFract="0.22021866"
                           y3="1.96785"
                           yFract="0.2193754"
                           z3="9.56431"
                           zFract="0.43783107"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.35651"
                           xFract="0.47544955"
                           y3="4.24382"
                           yFract="0.47309994"
                           z3="8.9423"
                           zFract="0.39331084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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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 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08519"
                           xFract="0.07010192"
                           y3="0.62663"
                           yFract="0.06985655"
                           z3="5.37832"
                           zFract="0.24940771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36082"
                           xFract="0.07012103"
                           y3="2.84681"
                           yFract="0.31736163"
                           z3="5.53013"
                           zFract="0.2491767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64523"
                           xFract="0.3175159"
                           y3="0.62755"
                           yFract="0.06995911"
                           z3="5.53023"
                           zFract="0.24918165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94912"
                           xFract="0.31943767"
                           y3="2.86266"
                           yFract="0.31912859"
                           z3="5.72094"
                           zFract="0.25067827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1815"
                           xFract="0.14089614"
                           y3="1.26015"
                           yFract="0.14048119"
                           z3="7.58829"
                           zFract="0.34938543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51604"
                           xFract="0.14084508"
                           y3="3.58414"
                           yFract="0.39955899"
                           z3="7.74919"
                           zFract="0.34923965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85764"
                           xFract="0.3995612"
                           y3="1.26056"
                           yFract="0.1405269"
                           z3="7.75147"
                           zFract="0.34935658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14603"
                           xFract="0.39666724"
                           y3="3.55541"
                           yFract="0.39635617"
                           z3="7.88657"
                           zFract="0.34817618"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63316"
                           xFract="0.06941896"
                           y3="5.07425"
                           yFract="0.56567606"
                           z3="5.69164"
                           zFract="0.24940041"/>
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                           id="a26"
                           x3="4.92617"
                           xFract="0.06805334"
                           y3="7.34962"
                           yFract="0.81933371"
                           z3="5.81232"
                           zFract="0.24755931"/>
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                           id="a27"
                           x3="6.22452"
                           xFract="0.31849163"
                           y3="5.09982"
                           yFract="0.56852659"
                           z3="5.82771"
                           zFract="0.24829595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50842"
                           xFract="0.31961058"
                           y3="7.31459"
                           yFract="0.81542857"
                           z3="6.00654"
                           zFract="0.24932409"/>
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                           id="a29"
                           x3="4.79436"
                           xFract="0.14123583"
                           y3="5.80231"
                           yFract="0.64684"
                           z3="7.82914"
                           zFract="0.34561606"/>
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                           id="a30"
                           x3="6.08047"
                           xFract="0.14331808"
                           y3="8.00358"
                           yFract="0.892237"
                           z3="8.00314"
                           zFract="0.34643264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39183"
                           xFract="0.39420656"
                           y3="5.76832"
                           yFract="0.6430508"
                           z3="8.07962"
                           zFract="0.34998783"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68054"
                           xFract="0.39586765"
                           y3="7.9817"
                           yFract="0.88979782"
                           z3="8.14359"
                           zFract="0.34558881"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"/>
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                           yFract="0.24343384"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="1.08463"
                           xFract="0.07005112"
                           y3="0.62657"
                           yFract="0.06984986"
                           z3="5.37743"
                           zFract="0.24936747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36061"
                           xFract="0.07005686"
                           y3="2.8476"
                           yFract="0.3174497"
                           z3="5.52976"
                           zFract="0.24915854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64568"
                           xFract="0.31759938"
                           y3="0.62683"
                           yFract="0.06987884"
                           z3="5.53012"
                           zFract="0.24917636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94764"
                           xFract="0.31931349"
                           y3="2.86232"
                           yFract="0.31909068"
                           z3="5.71941"
                           zFract="0.25061097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18242"
                           xFract="0.14092843"
                           y3="1.26117"
                           yFract="0.1405949"
                           z3="7.58897"
                           zFract="0.34941313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51725"
                           xFract="0.14105034"
                           y3="3.58255"
                           yFract="0.39938173"
                           z3="7.74941"
                           zFract="0.34924919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85839"
                           xFract="0.39955151"
                           y3="1.26204"
                           yFract="0.14069189"
                           z3="7.75085"
                           zFract="0.34932271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14316"
                           xFract="0.39653697"
                           y3="3.55276"
                           yFract="0.39606075"
                           z3="7.88361"
                           zFract="0.34804932"/>
                     <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="3.6344"
                           xFract="0.06955937"
                           y3="5.07388"
                           yFract="0.56563481"
                           z3="5.69187"
                           zFract="0.2494083"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92669"
                           xFract="0.06816746"
                           y3="7.34847"
                           yFract="0.81920551"
                           z3="5.81367"
                           zFract="0.24762338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22372"
                           xFract="0.31838542"
                           y3="5.10034"
                           yFract="0.56858456"
                           z3="5.82137"
                           zFract="0.24799846"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50892"
                           xFract="0.31955007"
                           y3="7.31655"
                           yFract="0.81564707"
                           z3="6.0060"
                           zFract="0.24929392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79585"
                           xFract="0.14140874"
                           y3="5.80179"
                           yFract="0.64678203"
                           z3="7.82929"
                           zFract="0.34561971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0834"
                           xFract="0.14366628"
                           y3="8.00241"
                           yFract="0.89210657"
                           z3="8.00158"
                           zFract="0.34635259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39237"
                           xFract="0.39412437"
                           y3="5.77074"
                           yFract="0.64332058"
                           z3="8.07684"
                           zFract="0.34985115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68016"
                           xFract="0.39595531"
                           y3="7.97946"
                           yFract="0.88954811"
                           z3="8.14245"
                           zFract="0.3455399"/>
                     <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="6.2103"
                           xFract="0.56572986"
                           y3="0.62282"
                           yFract="0.06943181"
                           z3="5.69511"
                           zFract="0.24956203"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52292"
                           xFract="0.56869209"
                           y3="2.85439"
                           yFract="0.31820665"
                           z3="5.82036"
                           zFract="0.24795297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82521"
                           xFract="0.81914363"
                           y3="0.61121"
                           yFract="0.06813753"
                           z3="5.81655"
                           zFract="0.24776191"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08647"
                           xFract="0.81593336"
                           y3="2.86453"
                           yFract="0.31933705"
                           z3="6.00388"
                           zFract="0.24919177"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42149"
                           xFract="0.64716411"
                           y3="1.26471"
                           yFract="0.14098954"
                           z3="7.83275"
                           zFract="0.34578395"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6923"
                           xFract="0.64431335"
                           y3="3.52818"
                           yFract="0.39332058"
                           z3="8.07321"
                           zFract="0.34967436"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97301"
                           xFract="0.89276772"
                           y3="1.2834"
                           yFract="0.1430731"
                           z3="8.00118"
                           zFract="0.3463317"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24787"
                           xFract="0.89011187"
                           y3="3.55041"
                           yFract="0.39579877"
                           z3="8.1414"
                           zFract="0.34547824"/>
                     <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"
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                  <formula concise="HClCu64">
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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="0.31744524"
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                           z3="5.53018"
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                           yFract="0.31906281"
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="1.08428"
                           xFract="0.07011558"
                           y3="0.6248"
                           yFract="0.06965254"
                           z3="5.37815"
                           zFract="0.24940538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36155"
                           xFract="0.07015439"
                           y3="2.84748"
                           yFract="0.31743632"
                           z3="5.5296"
                           zFract="0.24914849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64612"
                           xFract="0.31765524"
                           y3="0.62659"
                           yFract="0.06985209"
                           z3="5.5303"
                           zFract="0.24918398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9453"
                           xFract="0.3191295"
                           y3="2.86156"
                           yFract="0.31900596"
                           z3="5.71772"
                           zFract="0.25053931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18196"
                           xFract="0.14091118"
                           y3="1.26068"
                           yFract="0.14054028"
                           z3="7.59034"
                           zFract="0.34947988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51643"
                           xFract="0.14097274"
                           y3="3.58252"
                           yFract="0.39937839"
                           z3="7.7522"
                           zFract="0.34938315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85878"
                           xFract="0.39964474"
                           y3="1.26104"
                           yFract="0.14058041"
                           z3="7.75279"
                           zFract="0.34941473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13711"
                           xFract="0.39614318"
                           y3="3.54932"
                           yFract="0.39567726"
                           z3="7.88536"
                           zFract="0.34815503"/>
                     <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="3.63545"
                           xFract="0.06957591"
                           y3="5.07541"
                           yFract="0.56580537"
                           z3="5.69548"
                           zFract="0.24957292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92534"
                           xFract="0.06812026"
                           y3="7.34697"
                           yFract="0.81903829"
                           z3="5.82049"
                           zFract="0.24795134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21927"
                           xFract="0.31779367"
                           y3="5.10325"
                           yFract="0.56890897"
                           z3="5.82198"
                           zFract="0.2480352"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50797"
                           xFract="0.31920446"
                           y3="7.32112"
                           yFract="0.81615654"
                           z3="6.00726"
                           zFract="0.24934843"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7976"
                           xFract="0.14168563"
                           y3="5.79985"
                           yFract="0.64656576"
                           z3="7.83602"
                           zFract="0.34593521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08423"
                           xFract="0.14378038"
                           y3="8.0018"
                           yFract="0.89203856"
                           z3="8.00676"
                           zFract="0.34659545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39114"
                           xFract="0.39367729"
                           y3="5.77665"
                           yFract="0.64397943"
                           z3="8.08205"
                           zFract="0.35009048"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68109"
                           xFract="0.39605132"
                           y3="7.97935"
                           yFract="0.88953584"
                           z3="8.1443"
                           zFract="0.34562463"/>
                     <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="6.21017"
                           xFract="0.56570841"
                           y3="0.62298"
                           yFract="0.06944965"
                           z3="5.69469"
                           zFract="0.24954234"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52443"
                           xFract="0.56901853"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.8215"
                           zFract="0.24800779"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82471"
                           xFract="0.81929965"
                           y3="0.60753"
                           yFract="0.06772728"
                           z3="5.81959"
                           zFract="0.24791284"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08989"
                           xFract="0.81644554"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="6.0075"
                           zFract="0.24935805"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42189"
                           xFract="0.64727829"
                           y3="1.26335"
                           yFract="0.14083793"
                           z3="7.8356"
                           zFract="0.34591944"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69235"
                           xFract="0.64433429"
                           y3="3.52789"
                           yFract="0.39328825"
                           z3="8.08035"
                           zFract="0.35001135"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97422"
                           xFract="0.89282748"
                           y3="1.28443"
                           yFract="0.14318792"
                           z3="8.0045"
                           zFract="0.34648303"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24872"
                           xFract="0.89028344"
                           y3="3.5488"
                           yFract="0.39561929"
                           z3="8.14258"
                           zFract="0.34553411"/>
                     <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="8.81201"
                           xFract="0.56867845"
                           y3="5.09859"
                           yFract="0.56838947"
                           z3="5.98668"
                           zFract="0.24832714"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0998"
                           xFract="0.56834756"
                           y3="7.34624"
                           yFract="0.81895691"
                           z3="6.14078"
                           zFract="0.24812314"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40335"
                           xFract="0.81916245"
                           y3="5.09871"
                           yFract="0.56840285"
                           z3="6.14163"
                           zFract="0.24815543"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68925"
                           xFract="0.81882823"
                           y3="7.34313"
                           yFract="0.8186102"
                           z3="6.30377"
                           zFract="0.24834135"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00113"
                           xFract="0.64544987"
                           y3="5.78603"
                           yFract="0.64502511"
                           z3="8.16351"
                           zFract="0.34638446"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27551"
                           xFract="0.64553529"
                           y3="8.00284"
                           yFract="0.8921545"
                           z3="8.33004"
                           zFract="0.34685673"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55769"
                           xFract="0.89248747"
                           y3="5.78767"
                           yFract="0.64520793"
                           z3="8.33311"
                           zFract="0.34700131"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85072"
                           xFract="0.89379483"
                           y3="8.01494"
                           yFract="0.89350341"
                           z3="8.49462"
                           zFract="0.3471656"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.40393"
                           xFract="0.21969299"
                           y3="1.9691"
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                  <formula concise="HClCu64">
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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="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.31744301"
                           z3="5.52968"
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                           y3="0.6267"
                           yFract="0.06986435"
                           z3="5.53021"
                           zFract="0.24918016"/>
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                           y3="2.86192"
                           yFract="0.31904609"
                           z3="5.71853"
                           zFract="0.2505737"/>
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                           y3="1.26092"
                           yFract="0.14056703"
                           z3="7.58969"
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                           y3="3.58253"
                           yFract="0.3993795"
                           z3="7.75087"
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                           yFract="0.14063392"
                           z3="7.75187"
                           zFract="0.3493711"/>
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                           xFract="0.39633147"
                           y3="3.55096"
                           yFract="0.39586009"
                           z3="7.88452"
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                           yFract="0.66843362"
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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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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.81724"
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                           y3="5.10186"
                           yFract="0.56875401"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</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="1.08412"
                           xFract="0.07007401"
                           y3="0.62527"
                           yFract="0.06970494"
                           z3="5.37831"
                           zFract="0.2494126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36132"
                           xFract="0.07011383"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.52984"
                           zFract="0.24915992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64614"
                           xFract="0.31766218"
                           y3="0.6265"
                           yFract="0.06984206"
                           z3="5.53063"
                           zFract="0.24919963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94608"
                           xFract="0.31918879"
                           y3="2.86185"
                           yFract="0.31903829"
                           z3="5.71842"
                           zFract="0.25056958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18269"
                           xFract="0.14097119"
                           y3="1.26087"
                           yFract="0.14056146"
                           z3="7.59006"
                           zFract="0.34946425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51658"
                           xFract="0.14101389"
                           y3="3.58204"
                           yFract="0.39932488"
                           z3="7.75147"
                           zFract="0.3493491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85872"
                           xFract="0.39961784"
                           y3="1.26142"
                           yFract="0.14062277"
                           z3="7.75181"
                           zFract="0.34936806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14075"
                           xFract="0.39639341"
                           y3="3.55115"
                           yFract="0.39588127"
                           z3="7.88455"
                           zFract="0.34810328"/>
                     <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="3.63493"
                           xFract="0.06956951"
                           y3="5.07462"
                           yFract="0.56571731"
                           z3="5.6958"
                           zFract="0.24959083"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92529"
                           xFract="0.06807656"
                           y3="7.34767"
                           yFract="0.81911632"
                           z3="5.81959"
                           zFract="0.24790788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22204"
                           xFract="0.31816028"
                           y3="5.10147"
                           yFract="0.56871054"
                           z3="5.82115"
                           zFract="0.24799105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5084"
                           xFract="0.31937875"
                           y3="7.31873"
                           yFract="0.8158901"
                           z3="6.00701"
                           zFract="0.2493394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79684"
                           xFract="0.14158107"
                           y3="5.80041"
                           yFract="0.64662818"
                           z3="7.83614"
                           zFract="0.34594213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08404"
                           xFract="0.14373592"
                           y3="8.00227"
                           yFract="0.89209096"
                           z3="8.00564"
                           zFract="0.3465424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39151"
                           xFract="0.39397294"
                           y3="5.77197"
                           yFract="0.6434577"
                           z3="8.08039"
                           zFract="0.35001896"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68133"
                           xFract="0.39609284"
                           y3="7.97902"
                           yFract="0.88949905"
                           z3="8.14379"
                           zFract="0.34560044"/>
                     <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="6.21062"
                           xFract="0.5657569"
                           y3="0.62289"
                           yFract="0.06943961"
                           z3="5.69584"
                           zFract="0.24959541"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52396"
                           xFract="0.5688798"
                           y3="2.85282"
                           yFract="0.31803162"
                           z3="5.82115"
                           zFract="0.24798984"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82509"
                           xFract="0.81927752"
                           y3="0.60859"
                           yFract="0.06784545"
                           z3="5.81913"
                           zFract="0.24788828"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08786"
                           xFract="0.81616713"
                           y3="2.86274"
                           yFract="0.3191375"
                           z3="6.00681"
                           zFract="0.2493289"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4214"
                           xFract="0.64715541"
                           y3="1.26471"
                           yFract="0.14098954"
                           z3="7.83629"
                           zFract="0.34595112"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68973"
                           xFract="0.64399162"
                           y3="3.5295"
                           yFract="0.39346773"
                           z3="8.07887"
                           zFract="0.34994644"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97339"
                           xFract="0.89272893"
                           y3="1.28476"
                           yFract="0.14322471"
                           z3="8.00429"
                           zFract="0.34647497"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24725"
                           xFract="0.89009914"
                           y3="3.54956"
                           yFract="0.39570402"
                           z3="8.1424"
                           zFract="0.34552859"/>
                     <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="8.81145"
                           xFract="0.56861709"
                           y3="5.09872"
                           yFract="0.56840397"
                           z3="5.98522"
                           zFract="0.2482597"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09988"
                           xFract="0.56838528"
                           y3="7.3457"
                           yFract="0.81889671"
                           z3="6.14133"
                           zFract="0.24814974"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40209"
                           xFract="0.81907953"
                           y3="5.09801"
                           yFract="0.56832482"
                           z3="6.14156"
                           zFract="0.24815693"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68893"
                           xFract="0.81878564"
                           y3="7.34334"
                           yFract="0.81863362"
                           z3="6.30047"
                           zFract="0.24818633"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00015"
                           xFract="0.64539123"
                           y3="5.78538"
                           yFract="0.64495264"
                           z3="8.1636"
                           zFract="0.34639262"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27451"
                           xFract="0.64542974"
                           y3="8.0030"
                           yFract="0.89217234"
                           z3="8.32985"
                           zFract="0.34685039"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5578"
                           xFract="0.8925292"
                           y3="5.78711"
                           yFract="0.6451455"
                           z3="8.33097"
                           zFract="0.34690103"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85221"
                           xFract="0.89393886"
                           y3="8.01494"
                           yFract="0.89350341"
                           z3="8.49121"
                           zFract="0.34700052"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.4041"
                           xFract="0.21972108"
                           y3="1.96889"
                           yFract="0.21949134"
                           z3="9.56532"
                           zFract="0.43789009"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.34444"
                           xFract="0.47416286"
                           y3="4.24598"
                           yFract="0.47334074"
                           z3="8.95055"
                           zFract="0.39373104"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.08396"
                           xFract="0.07006799"
                           y3="0.6251"
                           yFract="0.06968598"
                           z3="5.37854"
                           zFract="0.24942419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36142"
                           xFract="0.07011684"
                           y3="2.84793"
                           yFract="0.31748649"
                           z3="5.52991"
                           zFract="0.24916273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64625"
                           xFract="0.31767836"
                           y3="0.6264"
                           yFract="0.06983091"
                           z3="5.53083"
                           zFract="0.24920891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94593"
                           xFract="0.31917596"
                           y3="2.86182"
                           yFract="0.31903494"
                           z3="5.71837"
                           zFract="0.25056771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18294"
                           xFract="0.14099703"
                           y3="1.26084"
                           yFract="0.14055811"
                           z3="7.59024"
                           zFract="0.34947207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51646"
                           xFract="0.14101506"
                           y3="3.58181"
                           yFract="0.39929924"
                           z3="7.75176"
                           zFract="0.3493635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85878"
                           xFract="0.39962642"
                           y3="1.26137"
                           yFract="0.1406172"
                           z3="7.75179"
                           zFract="0.34936703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14111"
                           xFract="0.39642321"
                           y3="3.55124"
                           yFract="0.3958913"
                           z3="7.88457"
                           zFract="0.34810304"/>
                     <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="3.63493"
                           xFract="0.06957118"
                           y3="5.07459"
                           yFract="0.56571396"
                           z3="5.69677"
                           zFract="0.24963661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92496"
                           xFract="0.06804577"
                           y3="7.34765"
                           yFract="0.81911409"
                           z3="5.82071"
                           zFract="0.24796168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22235"
                           xFract="0.31820024"
                           y3="5.10129"
                           yFract="0.56869047"
                           z3="5.8209"
                           zFract="0.24797867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50839"
                           xFract="0.31938278"
                           y3="7.31864"
                           yFract="0.81588007"
                           z3="6.00718"
                           zFract="0.24934759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79688"
                           xFract="0.14159493"
                           y3="5.80023"
                           yFract="0.64660812"
                           z3="7.83773"
                           zFract="0.34601728"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08414"
                           xFract="0.14374059"
                           y3="8.00236"
                           yFract="0.89210099"
                           z3="8.00628"
                           zFract="0.34657214"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3914"
                           xFract="0.39401173"
                           y3="5.77108"
                           yFract="0.64335848"
                           z3="8.08078"
                           zFract="0.35003915"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68166"
                           xFract="0.39613473"
                           y3="7.97884"
                           yFract="0.88947899"
                           z3="8.14397"
                           zFract="0.34560827"/>
                     <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="6.21081"
                           xFract="0.56577582"
                           y3="0.62288"
                           yFract="0.0694385"
                           z3="5.69629"
                           zFract="0.2496161"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52408"
                           xFract="0.56888807"
                           y3="2.85288"
                           yFract="0.31803831"
                           z3="5.82124"
                           zFract="0.24799363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82515"
                           xFract="0.81930164"
                           y3="0.60826"
                           yFract="0.06780867"
                           z3="5.8196"
                           zFract="0.24791082"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08767"
                           xFract="0.81615154"
                           y3="2.86269"
                           yFract="0.31913193"
                           z3="6.00731"
                           zFract="0.24935311"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42125"
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a49" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.08383"
                           xFract="0.0700632"
                           y3="0.62496"
                           yFract="0.06967038"
                           z3="5.37873"
                           zFract="0.24943376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36151"
                           xFract="0.07011943"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.52998"
                           zFract="0.24916559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64634"
                           xFract="0.3176915"
                           y3="0.62632"
                           yFract="0.06982199"
                           z3="5.53099"
                           zFract="0.24921633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9458"
                           xFract="0.31916506"
                           y3="2.86179"
                           yFract="0.3190316"
                           z3="5.71832"
                           zFract="0.25056578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18313"
                           xFract="0.14101595"
                           y3="1.26083"
                           yFract="0.140557"
                           z3="7.59039"
                           zFract="0.34947861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51637"
                           xFract="0.14101692"
                           y3="3.58162"
                           yFract="0.39927806"
                           z3="7.75199"
                           zFract="0.34937493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85883"
                           xFract="0.39963291"
                           y3="1.26134"
                           yFract="0.14061385"
                           z3="7.75176"
                           zFract="0.34936552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1414"
                           xFract="0.39644736"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88458"
                           zFract="0.34810255"/>
                     <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="3.63492"
                           xFract="0.06957187"
                           y3="5.07456"
                           yFract="0.56571062"
                           z3="5.69755"
                           zFract="0.24967347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92469"
                           xFract="0.06801967"
                           y3="7.34765"
                           yFract="0.81911409"
                           z3="5.82162"
                           zFract="0.24800536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2226"
                           xFract="0.31823273"
                           y3="5.10114"
                           yFract="0.56867375"
                           z3="5.82069"
                           zFract="0.2479683"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50838"
                           xFract="0.31938626"
                           y3="7.31856"
                           yFract="0.81587115"
                           z3="6.00731"
                           zFract="0.24935388"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7969"
                           xFract="0.14160464"
                           y3="5.80009"
                           yFract="0.64659251"
                           z3="7.8390"
                           zFract="0.34607734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08422"
                           xFract="0.14374443"
                           y3="8.00243"
                           yFract="0.8921088"
                           z3="8.00679"
                           zFract="0.34659584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39132"
                           xFract="0.39404398"
                           y3="5.77036"
                           yFract="0.64327822"
                           z3="8.08109"
                           zFract="0.3500552"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68192"
                           xFract="0.39616764"
                           y3="7.9787"
                           yFract="0.88946338"
                           z3="8.14411"
                           zFract="0.34561436"/>
                     <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="6.21096"
                           xFract="0.56579032"
                           y3="0.62288"
                           yFract="0.0694385"
                           z3="5.69666"
                           zFract="0.24963311"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52418"
                           xFract="0.56889552"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82131"
                           zFract="0.24799658"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8252"
                           xFract="0.81932147"
                           y3="0.60799"
                           yFract="0.06777857"
                           z3="5.81998"
                           zFract="0.24792904"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08752"
                           xFract="0.81613871"
                           y3="2.86266"
                           yFract="0.31912859"
                           z3="6.00771"
                           zFract="0.24937245"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42114"
                           xFract="0.6470964"
                           y3="1.26532"
                           yFract="0.14105754"
                           z3="7.83805"
                           zFract="0.34603383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6875"
                           xFract="0.64370609"
                           y3="3.53076"
                           yFract="0.3936082"
                           z3="8.08052"
                           zFract="0.35002856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97318"
                           xFract="0.89266976"
                           y3="1.28546"
                           yFract="0.14330274"
                           z3="8.00547"
                           zFract="0.34653004"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24634"
                           xFract="0.89001118"
                           y3="3.54956"
                           yFract="0.39570402"
                           z3="8.14274"
                           zFract="0.34554725"/>
                     <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="8.81121"
                           xFract="0.56860445"
                           y3="5.09853"
                           yFract="0.56838279"
                           z3="5.98525"
                           zFract="0.24826213"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10008"
                           xFract="0.56842127"
                           y3="7.3454"
                           yFract="0.81886326"
                           z3="6.1421"
                           zFract="0.24818597"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40226"
                           xFract="0.81909096"
                           y3="5.0981"
                           yFract="0.56833485"
                           z3="6.14235"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
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                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
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                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
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                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
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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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.84444442</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.85806510</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.84898465</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5806</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1186702E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08395"
                        xFract="0.07004925"
                        y3="0.62542"
                        yFract="0.06972166"
                        z3="5.37944"
                        zFract="0.24946612"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36093"
                        xFract="0.07006836"
                        y3="2.84795"
                        yFract="0.31748872"
                        z3="5.53045"
                        zFract="0.24918957"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64622"
                        xFract="0.31769101"
                        y3="0.62612"
                        yFract="0.06979969"
                        z3="5.5312"
                        zFract="0.24922691"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94634"
                        xFract="0.31920615"
                        y3="2.86199"
                        yFract="0.31905389"
                        z3="5.71888"
                        zFract="0.25059029"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18329"
                        xFract="0.1410303"
                        y3="1.26085"
                        yFract="0.14055923"
                        z3="7.59041"
                        zFract="0.34947905"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51644"
                        xFract="0.14106644"
                        y3="3.58085"
                        yFract="0.39919222"
                        z3="7.75232"
                        zFract="0.34939157"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85848"
                        xFract="0.39956299"
                        y3="1.26199"
                        yFract="0.14068631"
                        z3="7.75193"
                        zFract="0.34937346"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14085"
                        xFract="0.39639419"
                        y3="3.55131"
                        yFract="0.39589911"
                        z3="7.88388"
                        zFract="0.34807114"/>
                  <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="3.63516"
                        xFract="0.06958508"
                        y3="5.07474"
                        yFract="0.56573068"
                        z3="5.69861"
                        zFract="0.24972245"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92478"
                        xFract="0.06807335"
                        y3="7.34684"
                        yFract="0.81902379"
                        z3="5.8220"
                        zFract="0.24802437"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22292"
                        xFract="0.31828421"
                        y3="5.10077"
                        yFract="0.5686325"
                        z3="5.82128"
                        zFract="0.24799581"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50835"
                        xFract="0.319445"
                        y3="7.31745"
                        yFract="0.8157474"
                        z3="6.0081"
                        zFract="0.24939307"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79666"
                        xFract="0.14158255"
                        y3="5.80007"
                        yFract="0.64659028"
                        z3="7.84054"
                        zFract="0.34615067"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08488"
                        xFract="0.14380712"
                        y3="8.00245"
                        yFract="0.89211102"
                        z3="8.00749"
                        zFract="0.34662691"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39124"
                        xFract="0.39403013"
                        y3="5.77047"
                        yFract="0.64329048"
                        z3="8.08047"
                        zFract="0.35002602"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68161"
                        xFract="0.39618266"
                        y3="7.97789"
                        yFract="0.88937308"
                        z3="8.14436"
                        zFract="0.34562839"/>
                  <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="6.21169"
                        xFract="0.56586589"
                        y3="0.62279"
                        yFract="0.06942847"
                        z3="5.69748"
                        zFract="0.24966981"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52407"
                        xFract="0.56888488"
                        y3="2.85292"
                        yFract="0.31804277"
                        z3="5.82154"
                        zFract="0.24800774"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8249"
                        xFract="0.8192536"
                        y3="0.60869"
                        yFract="0.0678566"
                        z3="5.82103"
                        zFract="0.24797825"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08627"
                        xFract="0.81598178"
                        y3="2.86331"
                        yFract="0.31920105"
                        z3="6.00818"
                        zFract="0.24939713"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42123"
                        xFract="0.64707622"
                        y3="1.26584"
                        yFract="0.14111551"
                        z3="7.83926"
                        zFract="0.34608976"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68762"
                        xFract="0.64371269"
                        y3="3.53085"
                        yFract="0.39361823"
                        z3="8.08061"
                        zFract="0.35003231"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97225"
                        xFract="0.89253932"
                        y3="1.28619"
                        yFract="0.14338412"
                        z3="8.00645"
                        zFract="0.34657771"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24471"
                        xFract="0.88984417"
                        y3="3.54973"
                        yFract="0.39572297"
                        z3="8.14327"
                        zFract="0.34557666"/>
                  <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="8.8114"
                        xFract="0.56861893"
                        y3="5.0986"
                        yFract="0.56839059"
                        z3="5.98527"
                        zFract="0.2482624"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10043"
                        xFract="0.56848898"
                        y3="7.34479"
                        yFract="0.81879526"
                        z3="6.14268"
                        zFract="0.24821333"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40177"
                        xFract="0.81905748"
                        y3="5.09785"
                        yFract="0.56830698"
                        z3="6.14293"
                        zFract="0.24822272"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68873"
                        xFract="0.81878519"
                        y3="7.3430"
                        yFract="0.81859571"
                        z3="6.30114"
                        zFract="0.24821907"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.9994"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
