<?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">2025-08-19T16:04:41.000</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="1.05845657"
                        xFract="0.06836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.40791682"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35361058"
                        xFract="0.06888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.48325348"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64469519"
                        xFract="0.31835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.56820228"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93974626"
                        xFract="0.31887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.64167364"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21751374"
                        xFract="0.14407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.65928654"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51586063"
                        xFract="0.14469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="7.6939048"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80511753"
                        xFract="0.39420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="7.81766022"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10193008"
                        xFract="0.39471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="7.85504381"
                        zFract="0.34688657"/>
                  <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="3.63503457"
                        xFract="0.06836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93018858"
                        xFract="0.06888624"
                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22127319"
                        xFract="0.31835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51632426"
                        xFract="0.31887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79409174"
                        xFract="0.14407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09243863"
                        xFract="0.14469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38169553"
                        xFract="0.39420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67850808"
                        xFract="0.39471824"
                        y3="7.9988615"
                        yFract="0.89171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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="6.23098457"
                        xFract="0.56836819"
                        y3="0.61131531"
                        yFract="0.06814927"
                        z3="5.72447082"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52613858"
                        xFract="0.56888624"
                        y3="2.85649641"
                        yFract="0.31844147"
                        z3="5.79980748"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81722319"
                        xFract="0.81835539"
                        y3="0.61150162"
                        yFract="0.06817004"
                        z3="5.88475628"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11227426"
                        xFract="0.81887415"
                        y3="2.85649076"
                        yFract="0.31844084"
                        z3="5.95822764"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004174"
                        xFract="0.64407844"
                        y3="1.26553357"
                        yFract="0.14108135"
                        z3="7.97584054"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68838863"
                        xFract="0.64469196"
                        y3="3.5145534"
                        yFract="0.39180149"
                        z3="8.0104588"
                        zFract="0.34674971"/>
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                        id="a47"
                        x3="9.97764553"
                        xFract="0.89420289"
                        y3="1.26562471"
                        yFract="0.14109151"
                        z3="8.13421422"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27445808"
                        xFract="0.89471824"
                        y3="3.5137415"
                        yFract="0.39171098"
                        z3="8.17159781"
                        zFract="0.34688657"/>
                  <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="8.80756257"
                        xFract="0.56836819"
                        y3="5.09643531"
                        yFract="0.56814927"
                        z3="6.04102482"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10271658"
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                        y3="7.34161641"
                        yFract="0.81844147"
                        z3="6.11636148"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380119"
                        xFract="0.81835539"
                        y3="5.09662162"
                        yFract="0.56817004"
                        z3="6.20131028"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68885226"
                        xFract="0.81887415"
                        y3="7.34161076"
                        yFract="0.81844084"
                        z3="6.27478164"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96661974"
                        xFract="0.64407844"
                        y3="5.75065357"
                        yFract="0.64108135"
                        z3="8.29239454"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26496663"
                        xFract="0.64469196"
                        y3="7.9996734"
                        yFract="0.89180149"
                        z3="8.3270128"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55422353"
                        xFract="0.89420289"
                        y3="5.75074471"
                        yFract="0.64109151"
                        z3="8.45076822"
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                        y3="7.9988615"
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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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                        x3="10.11227432"
                        xFract="0.81887415"
                        y3="2.85649081"
                        yFract="0.31844084"
                        z3="5.95822759"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39004169"
                        xFract="0.64407844"
                        y3="1.26553355"
                        yFract="0.14108135"
                        z3="7.97584047"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68838861"
                        xFract="0.64469196"
                        y3="3.51455336"
                        yFract="0.39180149"
                        z3="8.01045871"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97764549"
                        xFract="0.89420289"
                        y3="1.26562467"
                        yFract="0.14109151"
                        z3="8.13421419"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2744581"
                        xFract="0.89471824"
                        y3="3.51374147"
                        yFract="0.39171098"
                        z3="8.17159789"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
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                        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="8.80756262"
                        xFract="0.56836819"
                        y3="5.09643533"
                        yFract="0.56814927"
                        z3="6.04102489"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10271661"
                        xFract="0.56888624"
                        y3="7.34161645"
                        yFract="0.81844147"
                        z3="6.1163615"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39380123"
                        xFract="0.81835539"
                        y3="5.09662166"
                        yFract="0.56817004"
                        z3="6.20131033"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68885232"
                        xFract="0.81887415"
                        y3="7.34161081"
                        yFract="0.81844085"
                        z3="6.27478159"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
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                        x3="9.96661969"
                        xFract="0.64407844"
                        y3="5.75065355"
                        yFract="0.64108135"
                        z3="8.29239447"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
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                        x3="11.26496661"
                        xFract="0.64469196"
                        y3="7.99967336"
                        yFract="0.89180149"
                        z3="8.32701271"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
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                        xFract="0.89420289"
                        y3="5.75074467"
                        yFract="0.64109151"
                        z3="8.45076819"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
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                        y3="7.99886147"
                        yFract="0.89171098"
                        z3="8.48815189"
                        zFract="0.34688657"/>
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                        xFract="0.22304728"
                        y3="2.0043965"
                        yFract="0.2234496"
                        z3="8.60139906"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        x3="6.03548523"
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                        y3="6.4895165"
                        yFract="0.7234496"
                        z3="8.91795306"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        x3="8.63143523"
                        xFract="0.72304728"
                        y3="2.0043965"
                        yFract="0.2234496"
                        z3="8.91795306"
                        zFract="0.39222416"/>
                  <atom elementType="H"
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                        x3="11.20801323"
                        xFract="0.72304728"
                        y3="6.4895165"
                        yFract="0.7234496"
                        z3="9.23450706"
                        zFract="0.39222416"/>
                  <atom elementType="Cl"
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                        x3="4.8019301"
                        xFract="0.22462946"
                        y3="4.31374147"
                        yFract="0.48089477"
                        z3="10.35504391"
                        zFract="0.46717563"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a13 a65" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a14 a65" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
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                  <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 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
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                  <bond atomRefs2="a31 a61" order="S"/>
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                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
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                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
               </bondArray>
               <formula concise="H4ClCu64">
                  <atomArray count="4 1 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</scalar>
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            </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">715.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <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 H 15Jun2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="3">Cu H Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 1.000 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 1.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 4 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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.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="1.05846"
                           xFract="0.06836826"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.40792"
                           zFract="0.25090604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35361"
                           xFract="0.06888598"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.48325"
                           zFract="0.24697095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.31835595"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.5682"
                           zFract="0.25100025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.31887455"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.64167"
                           zFract="0.24697807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21751"
                           xFract="0.14407828"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.65929"
                           zFract="0.35262016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51586"
                           xFract="0.14469209"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="7.6939"
                           zFract="0.34674949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80512"
                           xFract="0.39420339"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="7.81766"
                           zFract="0.35262051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10193"
                           xFract="0.39471832"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="7.85504"
                           zFract="0.34688639"/>
                     <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="3.63503"
                           xFract="0.06836749"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93019"
                           xFract="0.06888618"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22127"
                           xFract="0.31835517"
                           y3="5.09662"
                           yFract="0.56816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51632"
                           xFract="0.31887378"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79409"
                           xFract="0.14407847"
                           y3="5.75065"
                           yFract="0.64108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09244"
                           xFract="0.14469228"
                           y3="7.99967"
                           yFract="0.89180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3817"
                           xFract="0.39420358"
                           y3="5.75074"
                           yFract="0.64109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67851"
                           xFract="0.39471851"
                           y3="7.99886"
                           yFract="0.89171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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="6.23098"
                           xFract="0.56836749"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52614"
                           xFract="0.56888618"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81722"
                           xFract="0.81835517"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11227"
                           xFract="0.81887378"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39004"
                           xFract="0.64407847"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68839"
                           xFract="0.64469228"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97765"
                           xFract="0.89420358"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27446"
                           xFract="0.89471851"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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"/>
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                  <formula concise="H4ClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="0.61133"
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                           z3="5.56583"
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                           yFract="0.31841734"
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                           zFract="0.24706247"/>
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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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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="1.05795"
                           xFract="0.06811961"
                           y3="0.61491"
                           yFract="0.06855001"
                           z3="5.41326"
                           zFract="0.2511533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35158"
                           xFract="0.06870975"
                           y3="2.85614"
                           yFract="0.31840174"
                           z3="5.49027"
                           zFract="0.2473084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64523"
                           xFract="0.31844494"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.55873"
                           zFract="0.25055335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94219"
                           xFract="0.31915817"
                           y3="2.85563"
                           yFract="0.31834488"
                           z3="5.64892"
                           zFract="0.2473143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21513"
                           xFract="0.14381045"
                           y3="1.26621"
                           yFract="0.14115676"
                           z3="7.65335"
                           zFract="0.35234582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51445"
                           xFract="0.14454468"
                           y3="3.51475"
                           yFract="0.39182341"
                           z3="7.70957"
                           zFract="0.34749206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80871"
                           xFract="0.39469979"
                           y3="1.26293"
                           yFract="0.1407911"
                           z3="7.81013"
                           zFract="0.35225961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09904"
                           xFract="0.39454669"
                           y3="3.5118"
                           yFract="0.39149454"
                           z3="7.86734"
                           zFract="0.34747791"/>
                     <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="3.63479"
                           xFract="0.06816881"
                           y3="5.0996"
                           yFract="0.56850207"
                           z3="5.7297"
                           zFract="0.25114788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92633"
                           xFract="0.06875295"
                           y3="7.3373"
                           yFract="0.81796028"
                           z3="5.80775"
                           zFract="0.24736395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22123"
                           xFract="0.31835575"
                           y3="5.09654"
                           yFract="0.56816094"
                           z3="5.87712"
                           zFract="0.25064058"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51919"
                           xFract="0.31922562"
                           y3="7.34027"
                           yFract="0.81829137"
                           z3="5.96323"
                           zFract="0.24720808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78886"
                           xFract="0.14383613"
                           y3="5.74591"
                           yFract="0.64055254"
                           z3="7.98935"
                           zFract="0.35327996"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09232"
                           xFract="0.14478008"
                           y3="7.99788"
                           yFract="0.89160156"
                           z3="8.01874"
                           zFract="0.3471435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38867"
                           xFract="0.39470519"
                           y3="5.75384"
                           yFract="0.64143657"
                           z3="8.1274"
                           zFract="0.35227394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67825"
                           xFract="0.39485108"
                           y3="7.99602"
                           yFract="0.89139421"
                           z3="8.1692"
                           zFract="0.346779"/>
                     <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="6.23113"
                           xFract="0.56823538"
                           y3="0.61396"
                           yFract="0.0684441"
                           z3="5.73042"
                           zFract="0.25118157"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52127"
                           xFract="0.56846429"
                           y3="2.85562"
                           yFract="0.31834377"
                           z3="5.80775"
                           zFract="0.24736112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81798"
                           xFract="0.8184092"
                           y3="0.61185"
                           yFract="0.06820888"
                           z3="5.87523"
                           zFract="0.25054844"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11461"
                           xFract="0.81920271"
                           y3="2.85464"
                           yFract="0.31823452"
                           z3="5.96313"
                           zFract="0.24720575"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38718"
                           xFract="0.64384643"
                           y3="1.26473"
                           yFract="0.14099177"
                           z3="7.96784"
                           zFract="0.35225236"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68895"
                           xFract="0.64472254"
                           y3="3.51498"
                           yFract="0.39184905"
                           z3="8.0161"
                           zFract="0.34701336"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98227"
                           xFract="0.89464295"
                           y3="1.26575"
                           yFract="0.14110548"
                           z3="8.12741"
                           zFract="0.35228615"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2741"
                           xFract="0.89484142"
                           y3="3.5109"
                           yFract="0.39139421"
                           z3="8.16815"
                           zFract="0.34672979"/>
                     <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="8.8078"
                           xFract="0.56824761"
                           y3="5.09902"
                           yFract="0.56843741"
                           z3="6.04698"
                           zFract="0.25118169"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09916"
                           xFract="0.56861943"
                           y3="7.34023"
                           yFract="0.81828691"
                           z3="6.12147"
                           zFract="0.24722456"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39459"
                           xFract="0.81842673"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="6.19318"
                           zFract="0.25061461"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69113"
                           xFract="0.81919321"
                           y3="7.33983"
                           yFract="0.81824232"
                           z3="6.28097"
                           zFract="0.24726643"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9632"
                           xFract="0.64374196"
                           y3="5.75076"
                           yFract="0.64109321"
                           z3="8.28523"
                           zFract="0.35229186"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26441"
                           xFract="0.64461946"
                           y3="8.00001"
                           yFract="0.89183901"
                           z3="8.33365"
                           zFract="0.3470637"/>
                     <atom elementType="Cu"
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                  <formula concise="H4ClCu64">
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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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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06914977"
                           z3="5.42128"
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                           yFract="0.31834154"
                           z3="5.50078"
                           zFract="0.24781359"/>
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                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.54452"
                           zFract="0.24988272"/>
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                           yFract="0.31820219"
                           z3="5.65979"
                           zFract="0.24781839"/>
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                           y3="1.26722"
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                           z3="7.64444"
                           zFract="0.35193436"/>
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                           y3="3.51505"
                           yFract="0.39185685"
                           z3="7.73307"
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                           yFract="0.14034073"
                           z3="7.79883"
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                           y3="3.50889"
                           yFract="0.39117014"
                           z3="7.88578"
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                           y3="5.99601"
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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="0.74343384"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </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="1.05568"
                           xFract="0.06700335"
                           y3="0.63106"
                           yFract="0.0703504"
                           z3="5.43732"
                           zFract="0.25226729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34247"
                           xFract="0.06791909"
                           y3="2.85452"
                           yFract="0.31822114"
                           z3="5.52182"
                           zFract="0.24882496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64766"
                           xFract="0.31885031"
                           y3="0.60775"
                           yFract="0.06775181"
                           z3="5.5161"
                           zFract="0.24854148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95317"
                           xFract="0.3204339"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.68153"
                           zFract="0.24882661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20439"
                           xFract="0.14260346"
                           y3="1.26925"
                           yFract="0.14149566"
                           z3="7.62662"
                           zFract="0.35111143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50812"
                           xFract="0.14388338"
                           y3="3.51564"
                           yFract="0.39192262"
                           z3="7.78008"
                           zFract="0.35083336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82489"
                           xFract="0.39693631"
                           y3="1.25082"
                           yFract="0.13944109"
                           z3="7.77623"
                           zFract="0.35063477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08602"
                           xFract="0.39377345"
                           y3="3.50306"
                           yFract="0.39052021"
                           z3="7.92267"
                           zFract="0.35013887"/>
                     <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="3.63367"
                           xFract="0.06726867"
                           y3="5.11386"
                           yFract="0.57009177"
                           z3="5.75322"
                           zFract="0.25223626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90896"
                           xFract="0.0681523"
                           y3="7.31788"
                           yFract="0.81579534"
                           z3="5.84347"
                           zFract="0.24913069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22104"
                           xFract="0.31835682"
                           y3="5.09619"
                           yFract="0.56812192"
                           z3="5.84278"
                           zFract="0.2490226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53207"
                           xFract="0.32080607"
                           y3="7.33423"
                           yFract="0.81761803"
                           z3="5.98574"
                           zFract="0.24824234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76532"
                           xFract="0.14274624"
                           y3="5.72456"
                           yFract="0.63817245"
                           z3="8.05016"
                           zFract="0.35625071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09177"
                           xFract="0.1451745"
                           y3="7.98982"
                           yFract="0.89070304"
                           z3="8.05603"
                           zFract="0.34891676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42006"
                           xFract="0.39696761"
                           y3="5.76774"
                           yFract="0.64298614"
                           z3="8.09676"
                           zFract="0.35071548"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67711"
                           xFract="0.39545168"
                           y3="7.98322"
                           yFract="0.88996727"
                           z3="8.15839"
                           zFract="0.34629398"/>
                     <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="6.23178"
                           xFract="0.56763684"
                           y3="0.62587"
                           yFract="0.06977182"
                           z3="5.75717"
                           zFract="0.25242106"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49936"
                           xFract="0.56656405"
                           y3="2.8517"
                           yFract="0.31790677"
                           z3="5.84347"
                           zFract="0.24911507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8214"
                           xFract="0.81865317"
                           y3="0.61341"
                           yFract="0.06838279"
                           z3="5.83238"
                           zFract="0.24851561"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1251"
                           xFract="0.8206804"
                           y3="2.84629"
                           yFract="0.31730366"
                           z3="5.98519"
                           zFract="0.24822954"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37428"
                           xFract="0.64279993"
                           y3="1.26112"
                           yFract="0.14058933"
                           z3="7.93182"
                           zFract="0.35059728"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69149"
                           xFract="0.64486311"
                           y3="3.51687"
                           yFract="0.39205974"
                           z3="8.04151"
                           zFract="0.34820094"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0031"
                           xFract="0.89662538"
                           y3="1.26631"
                           yFract="0.14116791"
                           z3="8.09677"
                           zFract="0.35078045"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27249"
                           xFract="0.89539603"
                           y3="3.49811"
                           yFract="0.38996838"
                           z3="8.15263"
                           zFract="0.34602403"/>
                     <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="8.80886"
                           xFract="0.5677048"
                           y3="5.11064"
                           yFract="0.56973281"
                           z3="6.07379"
                           zFract="0.25242331"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08318"
                           xFract="0.56742125"
                           y3="7.33399"
                           yFract="0.81759128"
                           z3="6.14445"
                           zFract="0.24836459"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39815"
                           xFract="0.81874865"
                           y3="5.09711"
                           yFract="0.56822448"
                           z3="6.15661"
                           zFract="0.24887941"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70139"
                           xFract="0.8206298"
                           y3="7.33182"
                           yFract="0.81734937"
                           z3="6.3088"
                           zFract="0.24856238"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94779"
                           xFract="0.64222682"
                           y3="5.75122"
                           yFract="0.6411445"
                           z3="8.2530"
                           zFract="0.35081593"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26189"
                           xFract="0.64429035"
                           y3="8.00155"
                           yFract="0.89201069"
                           z3="8.36351"
                           zFract="0.34847628"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56301"
                           xFract="0.89458103"
                           y3="5.75923"
                           yFract="0.64203745"
                           z3="8.40551"
                           zFract="0.35044709"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84986"
                           xFract="0.89522936"
                           y3="7.98761"
                           yFract="0.89045667"
                           z3="8.46799"
                           zFract="0.34595813"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.44229"
                           xFract="0.2221266"
                           y3="1.99205"
                           yFract="0.22207321"
                           z3="8.58992"
                           zFract="0.3917515"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.06386"
                           xFract="0.22210932"
                           y3="6.5558"
                           yFract="0.73083886"
                           z3="8.88807"
                           zFract="0.39062261"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63097"
                           xFract="0.72229298"
                           y3="2.01717"
                           yFract="0.22487358"
                           z3="8.93328"
                           zFract="0.39292683"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20718"
                           xFract="0.72224852"
                           y3="6.50245"
                           yFract="0.72489142"
                           z3="9.25163"
                           zFract="0.3930123"/>
                     <atom elementType="Cl"
                           id="a69"
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                           xFract="0.22514251"
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                  <formula concise="H4ClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.50426"
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                           z3="7.79965"
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                           z3="7.76682"
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                           yFract="0.39024931"
                           z3="7.93803"
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                           z3="1.74864"
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                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0556"
                           xFract="0.06716443"
                           y3="0.62802"
                           yFract="0.0700115"
                           z3="5.4434"
                           zFract="0.25255927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34813"
                           xFract="0.06827463"
                           y3="2.85797"
                           yFract="0.31860575"
                           z3="5.53497"
                           zFract="0.24942289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64827"
                           xFract="0.31897147"
                           y3="0.60663"
                           yFract="0.06762695"
                           z3="5.49729"
                           zFract="0.24765471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95184"
                           xFract="0.32012986"
                           y3="2.85493"
                           yFract="0.31826685"
                           z3="5.6980"
                           zFract="0.24960172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20784"
                           xFract="0.14296305"
                           y3="1.26878"
                           yFract="0.14144326"
                           z3="7.61404"
                           zFract="0.35050912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49965"
                           xFract="0.14315959"
                           y3="3.51393"
                           yFract="0.39173199"
                           z3="7.81663"
                           zFract="0.35258397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82068"
                           xFract="0.39686809"
                           y3="1.24472"
                           yFract="0.13876106"
                           z3="7.75946"
                           zFract="0.34986641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08472"
                           xFract="0.39366723"
                           y3="3.50271"
                           yFract="0.39048119"
                           z3="7.95232"
                           zFract="0.35154119"/>
                     <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="3.63596"
                           xFract="0.06768495"
                           y3="5.11035"
                           yFract="0.56970048"
                           z3="5.76547"
                           zFract="0.25281309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9096"
                           xFract="0.06865897"
                           y3="7.30987"
                           yFract="0.81490239"
                           z3="5.86045"
                           zFract="0.24994282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21923"
                           xFract="0.31831291"
                           y3="5.09383"
                           yFract="0.56785883"
                           z3="5.83467"
                           zFract="0.24864938"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5297"
                           xFract="0.32052477"
                           y3="7.33517"
                           yFract="0.81772283"
                           z3="5.99093"
                           zFract="0.24849231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75983"
                           xFract="0.14235105"
                           y3="5.72212"
                           yFract="0.63790044"
                           z3="8.08045"
                           zFract="0.35769879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09096"
                           xFract="0.14462918"
                           y3="7.99823"
                           yFract="0.89164058"
                           z3="8.06766"
                           zFract="0.3494534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42609"
                           xFract="0.39724452"
                           y3="5.77325"
                           yFract="0.64360039"
                           z3="8.07969"
                           zFract="0.34988404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67714"
                           xFract="0.39529243"
                           y3="7.98614"
                           yFract="0.89029279"
                           z3="8.15517"
                           zFract="0.3461372"/>
                     <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="6.23245"
                           xFract="0.5679154"
                           y3="0.62202"
                           yFract="0.06934263"
                           z3="5.7618"
                           zFract="0.25264386"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49305"
                           xFract="0.56572753"
                           y3="2.85578"
                           yFract="0.3183616"
                           z3="5.8609"
                           zFract="0.24994828"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82299"
                           xFract="0.81880964"
                           y3="0.61336"
                           yFract="0.06837721"
                           z3="5.81332"
                           zFract="0.24761243"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12263"
                           xFract="0.82043942"
                           y3="2.84633"
                           yFract="0.31730812"
                           z3="5.98998"
                           zFract="0.24846245"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38153"
                           xFract="0.64342745"
                           y3="1.26244"
                           yFract="0.14073648"
                           z3="7.91914"
                           zFract="0.3499763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69113"
                           xFract="0.645026"
                           y3="3.51331"
                           yFract="0.39166288"
                           z3="8.05789"
                           zFract="0.34898024"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99981"
                           xFract="0.89626959"
                           y3="1.26699"
                           yFract="0.14124371"
                           z3="8.08415"
                           zFract="0.35019378"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27173"
                           xFract="0.89521428"
                           y3="3.50006"
                           yFract="0.39018577"
                           z3="8.14714"
                           zFract="0.34576412"/>
                     <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="8.80947"
                           xFract="0.56799311"
                           y3="5.10651"
                           yFract="0.56927239"
                           z3="6.07846"
                           zFract="0.25264863"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08419"
                           xFract="0.56748445"
                           y3="7.33461"
                           yFract="0.8176604"
                           z3="6.15162"
                           zFract="0.24869871"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39895"
                           xFract="0.81884208"
                           y3="5.09682"
                           yFract="0.56819216"
                           z3="6.13969"
                           zFract="0.24807981"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69855"
                           xFract="0.82032028"
                           y3="7.33245"
                           yFract="0.8174196"
                           z3="6.31556"
                           zFract="0.24888825"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95535"
                           xFract="0.64285709"
                           y3="5.75303"
                           yFract="0.64134627"
                           z3="8.24231"
                           zFract="0.35028706"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25992"
                           xFract="0.64430427"
                           y3="7.99787"
                           yFract="0.89160045"
                           z3="8.38161"
                           zFract="0.34934152"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55309"
                           xFract="0.8933689"
                           y3="5.76379"
                           yFract="0.6425458"
                           z3="8.38748"
                           zFract="0.34961799"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85031"
                           xFract="0.89517513"
                           y3="7.98937"
                           yFract="0.89065287"
                           z3="8.46228"
                           zFract="0.34568467"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.43471"
                           xFract="0.22221574"
                           y3="1.97725"
                           yFract="0.22042331"
                           z3="8.58205"
                           zFract="0.39142702"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.08133"
                           xFract="0.22254471"
                           y3="6.57837"
                           yFract="0.73335496"
                           z3="8.87876"
                           zFract="0.39009554"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63106"
                           xFract="0.72222338"
                           y3="2.01858"
                           yFract="0.22503077"
                           z3="8.93364"
                           zFract="0.39294119"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20643"
                           xFract="0.7220794"
                           y3="6.50419"
                           yFract="0.72508539"
                           z3="9.25458"
                           zFract="0.39315065"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="4.8099"
                           xFract="0.22568482"
                           y3="4.30861"
                           yFract="0.48032271"
                           z3="10.00989"
                           zFract="0.45088734"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4ClCu64">
                     <atomArray count="4 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.9">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05644"
                           xFract="0.06786924"
                           y3="0.61679"
                           yFract="0.06875959"
                           z3="5.4425"
                           zFract="0.25253317"/>
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                           x3="2.36035"
                           xFract="0.06913213"
                           y3="2.8638"
                           yFract="0.31925567"
                           z3="5.54151"
                           zFract="0.24968625"/>
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                           id="a11"
                           x3="3.64818"
                           xFract="0.31898443"
                           y3="0.60624"
                           yFract="0.06758348"
                           z3="5.48688"
                           zFract="0.24716479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94531"
                           xFract="0.31914824"
                           y3="2.86124"
                           yFract="0.31897028"
                           z3="5.70906"
                           zFract="0.2501315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21744"
                           xFract="0.14400043"
                           y3="1.26681"
                           yFract="0.14122365"
                           z3="7.60633"
                           zFract="0.35012118"/>
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                           id="a14"
                           x3="3.48965"
                           xFract="0.14235454"
                           y3="3.51102"
                           yFract="0.39140759"
                           z3="7.84197"
                           zFract="0.35381246"/>
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                           x3="4.80769"
                           xFract="0.39583843"
                           y3="1.24065"
                           yFract="0.13830734"
                           z3="7.74848"
                           zFract="0.34939299"/>
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                           x3="6.08818"
                           xFract="0.39382898"
                           y3="3.50582"
                           yFract="0.39082789"
                           z3="7.97365"
                           zFract="0.35253171"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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="3.63983"
                           xFract="0.06867821"
                           y3="5.0992"
                           yFract="0.56845748"
                           z3="5.77398"
                           zFract="0.25322179"/>
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                           x3="4.91775"
                           xFract="0.06966391"
                           y3="7.30596"
                           yFract="0.8144665"
                           z3="5.8710"
                           zFract="0.25042326"/>
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                           xFract="0.31824734"
                           y3="5.09045"
                           yFract="0.56748203"
                           z3="5.83681"
                           zFract="0.24876349"/>
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                           x3="7.52082"
                           xFract="0.31944871"
                           y3="7.33909"
                           yFract="0.81815983"
                           z3="5.98936"
                           zFract="0.24843737"/>
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                           x3="4.7614"
                           xFract="0.14221405"
                           y3="5.72732"
                           yFract="0.63848013"
                           z3="8.10046"
                           zFract="0.35862904"/>
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                           xFract="0.14365206"
                           y3="8.01412"
                           yFract="0.89341199"
                           z3="8.06957"
                           zFract="0.34951975"/>
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                           x3="7.42209"
                           xFract="0.39672125"
                           y3="5.77571"
                           yFract="0.64387463"
                           z3="8.06691"
                           zFract="0.3492889"/>
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                           x3="8.67767"
                           xFract="0.39480779"
                           y3="7.99579"
                           yFract="0.89136857"
                           z3="8.15484"
                           zFract="0.34610399"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
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                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05638"
                           xFract="0.06811555"
                           y3="0.61225"
                           yFract="0.06825347"
                           z3="5.43467"
                           zFract="0.25217174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36734"
                           xFract="0.06965954"
                           y3="2.86647"
                           yFract="0.31955332"
                           z3="5.53863"
                           zFract="0.24952583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64796"
                           xFract="0.31894095"
                           y3="0.60664"
                           yFract="0.06762807"
                           z3="5.48996"
                           zFract="0.24730998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94201"
                           xFract="0.31869041"
                           y3="2.86374"
                           yFract="0.31924898"
                           z3="5.70934"
                           zFract="0.25015005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21762"
                           xFract="0.14410612"
                           y3="1.26522"
                           yFract="0.14104639"
                           z3="7.60278"
                           zFract="0.34995594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47995"
                           xFract="0.14142855"
                           y3="3.51081"
                           yFract="0.39138418"
                           z3="7.84036"
                           zFract="0.35376489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80402"
                           xFract="0.39557308"
                           y3="1.23904"
                           yFract="0.13812785"
                           z3="7.74546"
                           zFract="0.34926388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09868"
                           xFract="0.39493281"
                           y3="3.50422"
                           yFract="0.39064953"
                           z3="7.96891"
                           zFract="0.35228059"/>
                     <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="3.64122"
                           xFract="0.06913354"
                           y3="5.09342"
                           yFract="0.56781312"
                           z3="5.77587"
                           zFract="0.25331655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92244"
                           xFract="0.07020001"
                           y3="7.30447"
                           yFract="0.8143004"
                           z3="5.86888"
                           zFract="0.25031226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21527"
                           xFract="0.31824109"
                           y3="5.08823"
                           yFract="0.56723454"
                           z3="5.84686"
                           zFract="0.24924491"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51665"
                           xFract="0.31897731"
                           y3="7.34032"
                           yFract="0.81829695"
                           z3="5.98247"
                           zFract="0.24812248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76368"
                           xFract="0.14088401"
                           y3="5.75524"
                           yFract="0.64159264"
                           z3="8.08172"
                           zFract="0.35769225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0895"
                           xFract="0.14291874"
                           y3="8.02649"
                           yFract="0.894791"
                           z3="8.06394"
                           zFract="0.34923502"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4192"
                           xFract="0.39639358"
                           y3="5.77658"
                           yFract="0.64397162"
                           z3="8.0623"
                           zFract="0.34907843"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67795"
                           xFract="0.39453055"
                           y3="8.00127"
                           yFract="0.89197948"
                           z3="8.15515"
                           zFract="0.34610865"/>
                     <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="6.23375"
                           xFract="0.5689229"
                           y3="0.60614"
                           yFract="0.06757233"
                           z3="5.75165"
                           zFract="0.25218806"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49339"
                           xFract="0.56512734"
                           y3="2.86718"
                           yFract="0.31963247"
                           z3="5.87104"
                           zFract="0.25040636"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82395"
                           xFract="0.81900628"
                           y3="0.61149"
                           yFract="0.06816874"
                           z3="5.80644"
                           zFract="0.2472884"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11066"
                           xFract="0.81900636"
                           y3="2.8513"
                           yFract="0.31786218"
                           z3="5.98176"
                           zFract="0.24810112"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40195"
                           xFract="0.64523585"
                           y3="1.26542"
                           yFract="0.14106869"
                           z3="7.91663"
                           zFract="0.34979406"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68993"
                           xFract="0.64498886"
                           y3="3.51189"
                           yFract="0.39150458"
                           z3="8.07406"
                           zFract="0.34974848"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97997"
                           xFract="0.89425126"
                           y3="1.2688"
                           yFract="0.14144549"
                           z3="8.07825"
                           zFract="0.34996982"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27004"
                           xFract="0.89429625"
                           y3="3.51365"
                           yFract="0.39170078"
                           z3="8.14604"
                           zFract="0.34569443"/>
                     <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="8.81037"
                           xFract="0.56900026"
                           y3="5.08994"
                           yFract="0.56742517"
                           z3="6.06792"
                           zFract="0.25217675"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09648"
                           xFract="0.56839924"
                           y3="7.33953"
                           yFract="0.81820888"
                           z3="6.14828"
                           zFract="0.24849755"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39831"
                           xFract="0.81888184"
                           y3="5.09499"
                           yFract="0.56798815"
                           z3="6.13113"
                           zFract="0.24768111"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68684"
                           xFract="0.81882184"
                           y3="7.33905"
                           yFract="0.81815537"
                           z3="6.30671"
                           zFract="0.24849374"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97769"
                           xFract="0.64491829"
                           y3="5.7548"
                           yFract="0.64154359"
                           z3="8.24088"
                           zFract="0.35015222"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25817"
                           xFract="0.64418453"
                           y3="7.99698"
                           yFract="0.89150123"
                           z3="8.39811"
                           zFract="0.35012602"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52971"
                           xFract="0.89088398"
                           y3="5.76784"
                           yFract="0.64299729"
                           z3="8.37368"
                           zFract="0.34902803"/>
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                           id="a64"
                           x3="13.85056"
                           xFract="0.89458234"
                           y3="8.00048"
                           yFract="0.89189141"
                           z3="8.46194"
                           zFract="0.34564936"/>
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                           x3="3.42794"
                           xFract="0.22332943"
                           y3="1.94541"
                           yFract="0.2168738"
                           z3="8.57506"
                           zFract="0.39117016"/>
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                           xFract="0.22454276"
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                           xFract="0.72271759"
                           y3="2.01069"
                           yFract="0.22415119"
                           z3="8.92791"
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                           x3="11.20493"
                           xFract="0.72232701"
                           y3="6.49712"
                           yFract="0.72429723"
                           z3="9.25505"
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                           x3="4.81034"
                           xFract="0.22725168"
                           y3="4.28116"
                           yFract="0.47726259"
                           z3="9.91226"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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.11">
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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="1.05627"
                           xFract="0.06856527"
                           y3="0.60396"
                           yFract="0.0673293"
                           z3="5.42037"
                           zFract="0.25151167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3801"
                           xFract="0.07062199"
                           y3="2.87135"
                           yFract="0.32009734"
                           z3="5.53336"
                           zFract="0.24923238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64755"
                           xFract="0.31886134"
                           y3="0.60736"
                           yFract="0.06770833"
                           z3="5.49559"
                           zFract="0.24757541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93598"
                           xFract="0.3178532"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.70983"
                           zFract="0.25018291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21796"
                           xFract="0.14429892"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.59629"
                           zFract="0.34965376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46224"
                           xFract="0.13973717"
                           y3="3.51044"
                           yFract="0.39134293"
                           z3="7.83742"
                           zFract="0.35367799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79732"
                           xFract="0.39508813"
                           y3="1.23611"
                           yFract="0.13780122"
                           z3="7.73995"
                           zFract="0.34902831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11784"
                           xFract="0.3969465"
                           y3="3.50131"
                           yFract="0.39032512"
                           z3="7.96024"
                           zFract="0.35182138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="3.64376"
                           xFract="0.06996493"
                           y3="5.08287"
                           yFract="0.56663701"
                           z3="5.77931"
                           zFract="0.25348903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93099"
                           xFract="0.07117753"
                           y3="7.30175"
                           yFract="0.81399717"
                           z3="5.86501"
                           zFract="0.25010966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21283"
                           xFract="0.31823069"
                           y3="5.08417"
                           yFract="0.56678194"
                           z3="5.86521"
                           zFract="0.25012393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50902"
                           xFract="0.31811537"
                           y3="7.34256"
                           yFract="0.81854666"
                           z3="5.96989"
                           zFract="0.24754762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76785"
                           xFract="0.13845557"
                           y3="5.80623"
                           yFract="0.647277"
                           z3="8.04751"
                           zFract="0.35598207"/>
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                           id="a30"
                           x3="6.08863"
                           xFract="0.1415802"
                           y3="8.04908"
                           yFract="0.89730933"
                           z3="8.05365"
                           zFract="0.34871463"/>
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                           id="a31"
                           x3="7.41392"
                           xFract="0.39579545"
                           y3="5.77816"
                           yFract="0.64414776"
                           z3="8.05387"
                           zFract="0.34869355"/>
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                           id="a32"
                           x3="8.67847"
                           xFract="0.39402495"
                           y3="8.01128"
                           yFract="0.89309539"
                           z3="8.15572"
                           zFract="0.34611731"/>
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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"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23479"
                           xFract="0.56955209"
                           y3="0.59662"
                           yFract="0.06651104"
                           z3="5.74073"
                           zFract="0.25168609"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49463"
                           xFract="0.56487348"
                           y3="2.87391"
                           yFract="0.32038273"
                           z3="5.8691"
                           zFract="0.25030007"/>
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                           yFract="0.06793352"
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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"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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="1.05228"
                           xFract="0.06739382"
                           y3="0.61811"
                           yFract="0.06890674"
                           z3="5.40059"
                           zFract="0.25056693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3748"
                           xFract="0.07026127"
                           y3="2.86862"
                           yFract="0.319793"
                           z3="5.52722"
                           zFract="0.24896273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64752"
                           xFract="0.31894062"
                           y3="0.60588"
                           yFract="0.06754334"
                           z3="5.49763"
                           zFract="0.24767415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94284"
                           xFract="0.31891114"
                           y3="2.86121"
                           yFract="0.31896694"
                           z3="5.70661"
                           zFract="0.25002316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.14232293"
                           y3="1.26901"
                           yFract="0.1414689"
                           z3="7.58212"
                           zFract="0.34902244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46129"
                           xFract="0.13944154"
                           y3="3.51411"
                           yFract="0.39175206"
                           z3="7.84395"
                           zFract="0.35398248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8057"
                           xFract="0.39560331"
                           y3="1.24142"
                           yFract="0.13839318"
                           z3="7.73213"
                           zFract="0.34862655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11926"
                           xFract="0.39685164"
                           y3="3.50549"
                           yFract="0.3907911"
                           z3="7.94959"
                           zFract="0.35130816"/>
                     <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="3.6398"
                           xFract="0.06919342"
                           y3="5.08987"
                           yFract="0.56741737"
                           z3="5.77837"
                           zFract="0.25344445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92263"
                           xFract="0.07041829"
                           y3="7.30087"
                           yFract="0.81389907"
                           z3="5.84774"
                           zFract="0.24932098"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21203"
                           xFract="0.31836326"
                           y3="5.08039"
                           yFract="0.56636054"
                           z3="5.8768"
                           zFract="0.25067901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5182"
                           xFract="0.31925487"
                           y3="7.33802"
                           yFract="0.81804054"
                           z3="5.96149"
                           zFract="0.24713265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77982"
                           xFract="0.13777401"
                           y3="5.83934"
                           yFract="0.65096809"
                           z3="8.01426"
                           zFract="0.35432451"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09305"
                           xFract="0.1419647"
                           y3="8.04985"
                           yFract="0.89739516"
                           z3="8.05405"
                           zFract="0.34871945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4211"
                           xFract="0.39573595"
                           y3="5.79173"
                           yFract="0.64566054"
                           z3="8.04279"
                           zFract="0.34812775"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6786"
                           xFract="0.39439791"
                           y3="8.00479"
                           yFract="0.89237189"
                           z3="8.14792"
                           zFract="0.34576"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23649"
                           xFract="0.56919887"
                           y3="0.60594"
                           yFract="0.06755003"
                           z3="5.73607"
                           zFract="0.2514459"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49074"
                           xFract="0.56495226"
                           y3="2.86572"
                           yFract="0.31946971"
                           z3="5.86052"
                           zFract="0.24992043"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82336"
                           xFract="0.81918637"
                           y3="0.60722"
                           yFract="0.06769273"
                           z3="5.81825"
                           zFract="0.24785407"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10835"
                           xFract="0.81895854"
                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.96711"
                           zFract="0.24742232"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39812"
                           xFract="0.64506832"
                           y3="1.26177"
                           yFract="0.14066179"
                           z3="7.91479"
                           zFract="0.34972445"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69854"
                           xFract="0.64463888"
                           y3="3.53318"
                           yFract="0.39387798"
                           z3="8.07896"
                           zFract="0.34991911"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97555"
                           xFract="0.89305878"
                           y3="1.28258"
                           yFract="0.14298168"
                           z3="8.07298"
                           zFract="0.34971108"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05096"
                           xFract="0.06725012"
                           y3="0.6184"
                           yFract="0.06893907"
                           z3="5.39979"
                           zFract="0.25053253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37247"
                           xFract="0.06998828"
                           y3="2.86948"
                           yFract="0.31988888"
                           z3="5.52961"
                           zFract="0.24908071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6465"
                           xFract="0.31891533"
                           y3="0.60456"
                           yFract="0.06739619"
                           z3="5.49374"
                           zFract="0.24749589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94036"
                           xFract="0.31876581"
                           y3="2.85951"
                           yFract="0.31877742"
                           z3="5.70213"
                           zFract="0.24982193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20229"
                           xFract="0.14196399"
                           y3="1.27711"
                           yFract="0.14237189"
                           z3="7.57589"
                           zFract="0.34871246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46694"
                           xFract="0.1403181"
                           y3="3.50816"
                           yFract="0.39108876"
                           z3="7.85066"
                           zFract="0.35429249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80264"
                           xFract="0.39510483"
                           y3="1.24507"
                           yFract="0.13880008"
                           z3="7.73016"
                           zFract="0.3485364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11499"
                           xFract="0.39599575"
                           y3="3.51347"
                           yFract="0.39168071"
                           z3="7.94198"
                           zFract="0.35094834"/>
                     <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="3.63746"
                           xFract="0.06900998"
                           y3="5.0891"
                           yFract="0.56733153"
                           z3="5.77262"
                           zFract="0.25318138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92106"
                           xFract="0.06970011"
                           y3="7.31107"
                           yFract="0.81503616"
                           z3="5.83997"
                           zFract="0.24894212"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21348"
                           xFract="0.31847788"
                           y3="5.08085"
                           yFract="0.56641182"
                           z3="5.86497"
                           zFract="0.25011628"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51736"
                           xFract="0.31899874"
                           y3="7.34117"
                           yFract="0.8183917"
                           z3="5.96215"
                           zFract="0.24716093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79062"
                           xFract="0.13929389"
                           y3="5.83077"
                           yFract="0.65001271"
                           z3="8.00784"
                           zFract="0.35400496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09332"
                           xFract="0.14171314"
                           y3="8.05485"
                           yFract="0.89795256"
                           z3="8.04421"
                           zFract="0.34824637"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42719"
                           xFract="0.3959709"
                           y3="5.7981"
                           yFract="0.64637067"
                           z3="8.04019"
                           zFract="0.34797695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67982"
                           xFract="0.39436091"
                           y3="8.00758"
                           yFract="0.89268292"
                           z3="8.14316"
                           zFract="0.34552739"/>
                     <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="6.23683"
                           xFract="0.56925561"
                           y3="0.60551"
                           yFract="0.0675021"
                           z3="5.73578"
                           zFract="0.25143196"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49676"
                           xFract="0.5657402"
                           y3="2.86201"
                           yFract="0.31905612"
                           z3="5.8593"
                           zFract="0.24985173"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82226"
                           xFract="0.81900562"
                           y3="0.60856"
                           yFract="0.06784211"
                           z3="5.81328"
                           zFract="0.24762067"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10732"
                           xFract="0.81878345"
                           y3="2.8495"
                           yFract="0.31766151"
                           z3="5.96892"
                           zFract="0.24750836"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3965"
                           xFract="0.64435863"
                           y3="1.27173"
                           yFract="0.14177213"
                           z3="7.91456"
                           zFract="0.34970164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69583"
                           xFract="0.64478841"
                           y3="3.52577"
                           yFract="0.39305191"
                           z3="8.07485"
                           zFract="0.34974552"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97624"
                           xFract="0.89286448"
                           y3="1.28728"
                           yFract="0.14350564"
                           z3="8.0683"
                           zFract="0.34948058"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26043"
                           xFract="0.89286641"
                           y3="3.52267"
                           yFract="0.39270633"
                           z3="8.13539"
                           zFract="0.34520495"/>
                     <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"
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                           y3="6.66878"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05134"
                           xFract="0.06733183"
                           y3="0.61759"
                           yFract="0.06884877"
                           z3="5.40188"
                           zFract="0.25063133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37392"
                           xFract="0.06998129"
                           y3="2.87213"
                           yFract="0.3201843"
                           z3="5.53161"
                           zFract="0.2491664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.31882097"
                           y3="0.60518"
                           yFract="0.06746531"
                           z3="5.48925"
                           zFract="0.24728494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9382"
                           xFract="0.31847983"
                           y3="2.8609"
                           yFract="0.31893238"
                           z3="5.69832"
                           zFract="0.2496462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19876"
                           xFract="0.14170107"
                           y3="1.2757"
                           yFract="0.1422147"
                           z3="7.56609"
                           zFract="0.34826294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46293"
                           xFract="0.14011429"
                           y3="3.50485"
                           yFract="0.39071976"
                           z3="7.84591"
                           zFract="0.35408563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80507"
                           xFract="0.39566236"
                           y3="1.23926"
                           yFract="0.13815238"
                           z3="7.72431"
                           zFract="0.34826326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12263"
                           xFract="0.39661709"
                           y3="3.51558"
                           yFract="0.39191594"
                           z3="7.9224"
                           zFract="0.34999959"/>
                     <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="3.63838"
                           xFract="0.06919054"
                           y3="5.08745"
                           yFract="0.56714759"
                           z3="5.77089"
                           zFract="0.25309991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92081"
                           xFract="0.06944826"
                           y3="7.31517"
                           yFract="0.81549323"
                           z3="5.84088"
                           zFract="0.2489789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21518"
                           xFract="0.31846062"
                           y3="5.08412"
                           yFract="0.56677636"
                           z3="5.8516"
                           zFract="0.24947553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5143"
                           xFract="0.31854969"
                           y3="7.34393"
                           yFract="0.81869939"
                           z3="5.96203"
                           zFract="0.2471595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79812"
                           xFract="0.14013549"
                           y3="5.82867"
                           yFract="0.6497786"
                           z3="8.00155"
                           zFract="0.35369025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09016"
                           xFract="0.14132883"
                           y3="8.05627"
                           yFract="0.89811086"
                           z3="8.03522"
                           zFract="0.34782924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42907"
                           xFract="0.39607766"
                           y3="5.79945"
                           yFract="0.64652116"
                           z3="8.03994"
                           zFract="0.34795749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6795"
                           xFract="0.39381465"
                           y3="8.01686"
                           yFract="0.89371745"
                           z3="8.14222"
                           zFract="0.3454685"/>
                     <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="6.23571"
                           xFract="0.56935226"
                           y3="0.60182"
                           yFract="0.06709074"
                           z3="5.73946"
                           zFract="0.25161487"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49816"
                           xFract="0.56577113"
                           y3="2.86389"
                           yFract="0.31926571"
                           z3="5.85885"
                           zFract="0.24982334"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82067"
                           xFract="0.81868866"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.8079"
                           zFract="0.24736668"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10628"
                           xFract="0.81849523"
                           y3="2.85288"
                           yFract="0.31803831"
                           z3="5.96785"
                           zFract="0.24745527"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39202"
                           xFract="0.64372233"
                           y3="1.27539"
                           yFract="0.14218014"
                           z3="7.91178"
                           zFract="0.34957738"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69252"
                           xFract="0.64440625"
                           y3="3.52689"
                           yFract="0.39317677"
                           z3="8.06958"
                           zFract="0.34950473"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97586"
                           xFract="0.89286162"
                           y3="1.28667"
                           yFract="0.14343763"
                           z3="8.06441"
                           zFract="0.34929928"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26454"
                           xFract="0.8927717"
                           y3="3.53153"
                           yFract="0.39369404"
                           z3="8.13492"
                           zFract="0.34515614"/>
                     <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="8.81323"
                           xFract="0.56949163"
                           y3="5.08607"
                           yFract="0.56699375"
                           z3="6.05151"
                           zFract="0.25140124"/>
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                  <formula concise="H4ClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 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 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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>
                     <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="1.04986"
                           xFract="0.06702273"
                           y3="0.62058"
                           yFract="0.0691821"
                           z3="5.39718"
                           zFract="0.25040901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37351"
                           xFract="0.06985114"
                           y3="2.87376"
                           yFract="0.32036601"
                           z3="5.52973"
                           zFract="0.24907622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.31871377"
                           y3="0.60718"
                           yFract="0.06768827"
                           z3="5.4862"
                           zFract="0.24713768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93882"
                           xFract="0.31854754"
                           y3="2.86076"
                           yFract="0.31891677"
                           z3="5.69527"
                           zFract="0.24950084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19701"
                           xFract="0.14159521"
                           y3="1.27456"
                           yFract="0.14208761"
                           z3="7.56095"
                           zFract="0.34802754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46117"
                           xFract="0.14021348"
                           y3="3.5000"
                           yFract="0.39017908"
                           z3="7.84055"
                           zFract="0.35384609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80375"
                           xFract="0.39551199"
                           y3="1.23967"
                           yFract="0.13819809"
                           z3="7.72176"
                           zFract="0.34814616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1248"
                           xFract="0.39675022"
                           y3="3.51696"
                           yFract="0.39206978"
                           z3="7.90796"
                           zFract="0.34931018"/>
                     <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="3.64077"
                           xFract="0.06928885"
                           y3="5.08984"
                           yFract="0.56741403"
                           z3="5.7705"
                           zFract="0.25307063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91833"
                           xFract="0.06936124"
                           y3="7.31242"
                           yFract="0.81518666"
                           z3="5.84067"
                           zFract="0.24898075"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21605"
                           xFract="0.31831649"
                           y3="5.08823"
                           yFract="0.56723454"
                           z3="5.84679"
                           zFract="0.24923936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51571"
                           xFract="0.31869542"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="5.96118"
                           zFract="0.24711564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80242"
                           xFract="0.14050173"
                           y3="5.82956"
                           yFract="0.64987782"
                           z3="7.9978"
                           zFract="0.35349955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08954"
                           xFract="0.1414999"
                           y3="8.05211"
                           yFract="0.89764711"
                           z3="8.03518"
                           zFract="0.34783609"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42762"
                           xFract="0.395817"
                           y3="5.80162"
                           yFract="0.64676307"
                           z3="8.03971"
                           zFract="0.3479472"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67772"
                           xFract="0.39356317"
                           y3="8.01829"
                           yFract="0.89387686"
                           z3="8.14181"
                           zFract="0.34545191"/>
                     <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="6.23566"
                           xFract="0.569288"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.73676"
                           zFract="0.25148592"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49631"
                           xFract="0.56554621"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.85306"
                           zFract="0.24955429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81969"
                           xFract="0.81846621"
                           y3="0.6138"
                           yFract="0.06842626"
                           z3="5.80725"
                           zFract="0.24733502"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10883"
                           xFract="0.81869063"
                           y3="2.8538"
                           yFract="0.31814087"
                           z3="5.96684"
                           zFract="0.24739875"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39276"
                           xFract="0.64396157"
                           y3="1.27237"
                           yFract="0.14184347"
                           z3="7.90986"
                           zFract="0.34948976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69515"
                           xFract="0.64451277"
                           y3="3.52955"
                           yFract="0.39347331"
                           z3="8.06844"
                           zFract="0.34943894"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97207"
                           xFract="0.89233256"
                           y3="1.2896"
                           yFract="0.14376427"
                           z3="8.06258"
                           zFract="0.34921904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26308"
                           xFract="0.89249063"
                           y3="3.53405"
                           yFract="0.39397497"
                           z3="8.13535"
                           zFract="0.34517641"/>
                     <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="8.8130"
                           xFract="0.56931668"
                           y3="5.08882"
                           yFract="0.56730032"
                           z3="6.05125"
                           zFract="0.25138505"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09621"
                           xFract="0.56848199"
                           y3="7.33757"
                           yFract="0.81799038"
                           z3="6.1373"
                           zFract="0.2479839"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39783"
                           xFract="0.81887764"
                           y3="5.09423"
                           yFract="0.56790342"
                           z3="6.13204"
                           zFract="0.24772667"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68596"
                           xFract="0.81879119"
                           y3="7.33807"
                           yFract="0.81804612"
                           z3="6.2918"
                           zFract="0.24779492"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97656"
                           xFract="0.64412602"
                           y3="5.7671"
                           yFract="0.64291479"
                           z3="8.23578"
                           zFract="0.34989448"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25631"
                           xFract="0.6435777"
                           y3="8.00467"
                           yFract="0.89235851"
                           z3="8.39544"
                           zFract="0.34999266"/>
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                           id="a63"
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                  <formula concise="H4ClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
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                           z3="1.43209"
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06914977"
                           z3="5.39501"
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                           y3="2.87574"
                           yFract="0.32058674"
                           z3="5.52772"
                           zFract="0.24897984"/>
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                           y3="0.60819"
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                           z3="5.4855"
                           zFract="0.24710362"/>
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                           y3="2.86114"
                           yFract="0.31895914"
                           z3="5.69266"
                           zFract="0.2493774"/>
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                           y3="3.49838"
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                           z3="7.83794"
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                           yFract="0.13828838"
                           z3="7.7197"
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                           yFract="0.39220244"
                           z3="7.90286"
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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"
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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 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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="1.0478"
                           xFract="0.06684081"
                           y3="0.62027"
                           yFract="0.06914754"
                           z3="5.39486"
                           zFract="0.25030608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37288"
                           xFract="0.06967252"
                           y3="2.87588"
                           yFract="0.32060235"
                           z3="5.52758"
                           zFract="0.24897312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64569"
                           xFract="0.31863212"
                           y3="0.60825"
                           yFract="0.06780755"
                           z3="5.48546"
                           zFract="0.24710167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93872"
                           xFract="0.3185151"
                           y3="2.86117"
                           yFract="0.31896248"
                           z3="5.69248"
                           zFract="0.2493689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19382"
                           xFract="0.14137736"
                           y3="1.27293"
                           yFract="0.1419059"
                           z3="7.55781"
                           zFract="0.34789142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46285"
                           xFract="0.14047195"
                           y3="3.49827"
                           yFract="0.38998622"
                           z3="7.83776"
                           zFract="0.35371258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80387"
                           xFract="0.39547528"
                           y3="1.24054"
                           yFract="0.13829507"
                           z3="7.71956"
                           zFract="0.34804063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12248"
                           xFract="0.39645544"
                           y3="3.51823"
                           yFract="0.39221136"
                           z3="7.90251"
                           zFract="0.34905779"/>
                     <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="3.64132"
                           xFract="0.06930425"
                           y3="5.09052"
                           yFract="0.56748983"
                           z3="5.77052"
                           zFract="0.25306885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9180"
                           xFract="0.06932879"
                           y3="7.31243"
                           yFract="0.81518778"
                           z3="5.83912"
                           zFract="0.2489086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21719"
                           xFract="0.31832007"
                           y3="5.09015"
                           yFract="0.56744859"
                           z3="5.84598"
                           zFract="0.24919467"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51601"
                           xFract="0.3186389"
                           y3="7.3453"
                           yFract="0.81885212"
                           z3="5.96046"
                           zFract="0.24707825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8026"
                           xFract="0.14065851"
                           y3="5.82705"
                           yFract="0.649598"
                           z3="7.99715"
                           zFract="0.35347257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08947"
                           xFract="0.14128434"
                           y3="8.05587"
                           yFract="0.89806627"
                           z3="8.03369"
                           zFract="0.34775976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42863"
                           xFract="0.39590519"
                           y3="5.80179"
                           yFract="0.64678203"
                           z3="8.0387"
                           zFract="0.34789638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67763"
                           xFract="0.39363222"
                           y3="8.01689"
                           yFract="0.89372079"
                           z3="8.14095"
                           zFract="0.34541396"/>
                     <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="6.23535"
                           xFract="0.56922028"
                           y3="0.60357"
                           yFract="0.06728583"
                           z3="5.7346"
                           zFract="0.25138384"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49727"
                           xFract="0.56561235"
                           y3="2.8652"
                           yFract="0.31941174"
                           z3="5.84886"
                           zFract="0.24935269"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8195"
                           xFract="0.81842674"
                           y3="0.61418"
                           yFract="0.06846863"
                           z3="5.80804"
                           zFract="0.24737219"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10983"
                           xFract="0.81869623"
                           y3="2.85544"
                           yFract="0.3183237"
                           z3="5.96625"
                           zFract="0.24736531"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39357"
                           xFract="0.64415315"
                           y3="1.27033"
                           yFract="0.14161605"
                           z3="7.90772"
                           zFract="0.34938993"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69633"
                           xFract="0.64449411"
                           y3="3.53194"
                           yFract="0.39373974"
                           z3="8.06721"
                           zFract="0.34937355"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9716"
                           xFract="0.89224603"
                           y3="1.29034"
                           yFract="0.14384676"
                           z3="8.06054"
                           zFract="0.34912298"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26174"
                           xFract="0.89241163"
                           y3="3.53314"
                           yFract="0.39387352"
                           z3="8.13527"
                           zFract="0.34517803"/>
                     <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="8.81286"
                           xFract="0.56922596"
                           y3="5.09021"
                           yFract="0.56745527"
                           z3="6.0507"
                           zFract="0.2513572"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09471"
                           xFract="0.56828757"
                           y3="7.33846"
                           yFract="0.81808959"
                           z3="6.13783"
                           zFract="0.24801173"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39862"
                           xFract="0.81888182"
                           y3="5.09553"
                           yFract="0.56804835"
                           z3="6.1317"
                           zFract="0.24770619"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6860"
                           xFract="0.8187473"
                           y3="7.33893"
                           yFract="0.81814199"
                           z3="6.29094"
                           zFract="0.24775282"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97699"
                           xFract="0.6440693"
                           y3="5.76887"
                           yFract="0.64311211"
                           z3="8.23534"
                           zFract="0.34986953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25825"
                           xFract="0.64376801"
                           y3="8.00462"
                           yFract="0.89235294"
                           z3="8.39546"
                           zFract="0.34998809"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53749"
                           xFract="0.89071643"
                           y3="5.7844"
                           yFract="0.64484339"
                           z3="8.36577"
                           zFract="0.34860497"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84148"
                           xFract="0.89227137"
                           y3="8.02629"
                           yFract="0.8947687"
                           z3="8.45013"
                           zFract="0.34507562"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.41075"
                           xFract="0.22744967"
                           y3="1.84129"
                           yFract="0.20526653"
                           z3="8.55725"
                           zFract="0.39055392"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.1649"
                           xFract="0.22814961"
                           y3="6.62291"
                           yFract="0.73832027"
                           z3="8.89154"
                           zFract="0.39038259"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.62575"
                           xFract="0.72268911"
                           y3="2.00095"
                           yFract="0.22306538"
                           z3="8.91458"
                           zFract="0.39208728"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.2041"
                           xFract="0.72305809"
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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="0.31904163"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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="1.04641"
                           xFract="0.06674366"
                           y3="0.6196"
                           yFract="0.06907285"
                           z3="5.39319"
                           zFract="0.25023247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37211"
                           xFract="0.06951701"
                           y3="2.87734"
                           yFract="0.32076511"
                           z3="5.52678"
                           zFract="0.24893519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64467"
                           xFract="0.3184952"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.48582"
                           zFract="0.24712043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93822"
                           xFract="0.31841513"
                           y3="2.8621"
                           yFract="0.31906616"
                           z3="5.69006"
                           zFract="0.24925468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19364"
                           xFract="0.14132276"
                           y3="1.2736"
                           yFract="0.14198059"
                           z3="7.55657"
                           zFract="0.34783235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46346"
                           xFract="0.14062365"
                           y3="3.4966"
                           yFract="0.38980005"
                           z3="7.83593"
                           zFract="0.35362733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80461"
                           xFract="0.39557902"
                           y3="1.23996"
                           yFract="0.13823042"
                           z3="7.71715"
                           zFract="0.34792583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12144"
                           xFract="0.39638711"
                           y3="3.51765"
                           yFract="0.3921467"
                           z3="7.90142"
                           zFract="0.34901036"/>
                     <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="3.64111"
                           xFract="0.06930061"
                           y3="5.09022"
                           yFract="0.56745639"
                           z3="5.77018"
                           zFract="0.25305393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91876"
                           xFract="0.06932451"
                           y3="7.31383"
                           yFract="0.81534385"
                           z3="5.8380"
                           zFract="0.24885127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21825"
                           xFract="0.31840976"
                           y3="5.09038"
                           yFract="0.56747423"
                           z3="5.84651"
                           zFract="0.24921622"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51498"
                           xFract="0.3184094"
                           y3="7.34764"
                           yFract="0.81911298"
                           z3="5.96002"
                           zFract="0.24705657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80224"
                           xFract="0.14063704"
                           y3="5.82681"
                           yFract="0.64957125"
                           z3="7.99785"
                           zFract="0.35350702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08885"
                           xFract="0.14131048"
                           y3="8.05432"
                           yFract="0.89789348"
                           z3="8.03393"
                           zFract="0.34777546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42828"
                           xFract="0.39583082"
                           y3="5.80252"
                           yFract="0.64686341"
                           z3="8.03825"
                           zFract="0.34787496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67855"
                           xFract="0.39376169"
                           y3="8.01616"
                           yFract="0.89363941"
                           z3="8.14043"
                           zFract="0.34538801"/>
                     <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="6.23517"
                           xFract="0.56919732"
                           y3="0.60367"
                           yFract="0.06729697"
                           z3="5.73368"
                           zFract="0.25134081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49924"
                           xFract="0.56576669"
                           y3="2.86585"
                           yFract="0.31948421"
                           z3="5.84797"
                           zFract="0.24930396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81965"
                           xFract="0.81846679"
                           y3="0.61372"
                           yFract="0.06841734"
                           z3="5.80765"
                           zFract="0.24735413"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10939"
                           xFract="0.81856818"
                           y3="2.85698"
                           yFract="0.31849538"
                           z3="5.9657"
                           zFract="0.24733807"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39374"
                           xFract="0.64408795"
                           y3="1.2718"
                           yFract="0.14177993"
                           z3="7.90528"
                           zFract="0.34927194"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6945"
                           xFract="0.6442789"
                           y3="3.53263"
                           yFract="0.39381666"
                           z3="8.06541"
                           zFract="0.34929281"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97128"
                           xFract="0.89218234"
                           y3="1.29093"
                           yFract="0.14391254"
                           z3="8.0593"
                           zFract="0.34906445"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26249"
                           xFract="0.89253189"
                           y3="3.53228"
                           yFract="0.39377765"
                           z3="8.13465"
                           zFract="0.34514807"/>
                     <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="8.81368"
                           xFract="0.5692919"
                           y3="5.09045"
                           yFract="0.56748203"
                           z3="6.04956"
                           zFract="0.25130068"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09578"
                           xFract="0.56829493"
                           y3="7.34019"
                           yFract="0.81828245"
                           z3="6.13902"
                           zFract="0.24806186"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39912"
                           xFract="0.81886629"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="6.13259"
                           zFract="0.24774479"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68529"
                           xFract="0.81863202"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.29021"
                           zFract="0.24771904"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97751"
                           xFract="0.64399906"
                           y3="5.77104"
                           yFract="0.64335402"
                           z3="8.23475"
                           zFract="0.34983659"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25917"
                           xFract="0.64376976"
                           y3="8.00619"
                           yFract="0.89252796"
                           z3="8.3939"
                           zFract="0.34990926"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53847"
                           xFract="0.89086892"
                           y3="5.78336"
                           yFract="0.64472745"
                           z3="8.36484"
                           zFract="0.34856003"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84208"
                           xFract="0.89239934"
                           y3="8.02503"
                           yFract="0.89462824"
                           z3="8.45018"
                           zFract="0.34507835"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4095"
                           xFract="0.22747988"
                           y3="1.83857"
                           yFract="0.2049633"
                           z3="8.55421"
                           zFract="0.39041873"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.16397"
                           xFract="0.2280847"
                           y3="6.62246"
                           yFract="0.7382701"
                           z3="8.89048"
                           zFract="0.39033604"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.62422"
                           xFract="0.72242293"
                           y3="2.00308"
                           yFract="0.22330283"
                           z3="8.91207"
                           zFract="0.3919698"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20634"
                           xFract="0.72326573"
                           y3="6.48267"
                           yFract="0.72268635"
                           z3="9.25683"
                           zFract="0.39329294"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="4.79259"
                           xFract="0.23242119"
                           y3="4.15717"
                           yFract="0.46344022"
                           z3="9.80355"
                           zFract="0.44146136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                  <formula concise="H4ClCu64">
                     <atomArray count="4 1 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.24">
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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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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04616"
                           xFract="0.06667895"
                           y3="0.62033"
                           yFract="0.06915423"
                           z3="5.39355"
                           zFract="0.25024895"/>
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                           x3="2.37134"
                           xFract="0.06945146"
                           y3="2.87718"
                           yFract="0.32074727"
                           z3="5.52654"
                           zFract="0.24892636"/>
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                           x3="3.64378"
                           xFract="0.31837808"
                           y3="0.6095"
                           yFract="0.0679469"
                           z3="5.48572"
                           zFract="0.24711735"/>
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                           xFract="0.3184259"
                           y3="2.86255"
                           yFract="0.31911632"
                           z3="5.68939"
                           zFract="0.24922127"/>
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                           y3="1.27295"
                           yFract="0.14190813"
                           z3="7.55498"
                           zFract="0.34776098"/>
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                           xFract="0.14064459"
                           y3="3.49584"
                           yFract="0.38971533"
                           z3="7.83487"
                           zFract="0.35357925"/>
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                           x3="4.80485"
                           xFract="0.39563221"
                           y3="1.23942"
                           yFract="0.13817022"
                           z3="7.7160"
                           zFract="0.34787182"/>
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                           xFract="0.39647265"
                           y3="3.51651"
                           yFract="0.39201961"
                           z3="7.90118"
                           zFract="0.34900029"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06931022"
                           y3="5.0909"
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                           z3="5.76972"
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                           y3="7.31338"
                           yFract="0.81529368"
                           z3="5.83813"
                           zFract="0.24885838"/>
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                           x3="6.2185"
                           xFract="0.31844225"
                           y3="5.09023"
                           yFract="0.5674575"
                           z3="5.84688"
                           zFract="0.2492332"/>
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                           xFract="0.31837421"
                           y3="7.34803"
                           yFract="0.81915646"
                           z3="5.96019"
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                           xFract="0.14054364"
                           y3="5.82743"
                           yFract="0.64964037"
                           z3="7.99751"
                           zFract="0.35349171"/>
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                           y3="8.05421"
                           yFract="0.89788122"
                           z3="8.03398"
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                           xFract="0.39582933"
                           y3="5.80286"
                           yFract="0.64690131"
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                           y3="8.0166"
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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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu64">
                     <atomArray count="4 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="69">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 67 68 69</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="69">-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -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="69">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -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="69">0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 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="69">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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">-102.74157471</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.72184462</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-102.73499802</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5668</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1175179E-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="1.04616"
                        xFract="0.06667895"
                        y3="0.62033"
                        yFract="0.06915423"
                        z3="5.39355"
                        zFract="0.25024895"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37134"
                        xFract="0.06945146"
                        y3="2.87718"
                        yFract="0.32074727"
                        z3="5.52654"
                        zFract="0.24892636"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64378"
                        xFract="0.31837808"
                        y3="0.6095"
                        yFract="0.0679469"
                        z3="5.48572"
                        zFract="0.24711735"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93859"
                        xFract="0.3184259"
                        y3="2.86255"
                        yFract="0.31911632"
                        z3="5.68939"
                        zFract="0.24922127"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19277"
                        xFract="0.14127476"
                        y3="1.27295"
                        yFract="0.14190813"
                        z3="7.55498"
                        zFract="0.34776098"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.46324"
                        xFract="0.14064459"
                        y3="3.49584"
                        yFract="0.38971533"
                        z3="7.83487"
                        zFract="0.35357925"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80485"
                        xFract="0.39563221"
                        y3="1.23942"
                        yFract="0.13817022"
                        z3="7.7160"
                        zFract="0.34787182"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12167"
                        xFract="0.39647265"
                        y3="3.51651"
                        yFract="0.39201961"
                        z3="7.90118"
                        zFract="0.34900029"/>
                  <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="3.6416"
                        xFract="0.06931022"
                        y3="5.0909"
                        yFract="0.5675322"
                        z3="5.76972"
                        zFract="0.25302969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91868"
                        xFract="0.06934177"
                        y3="7.31338"
                        yFract="0.81529368"
                        z3="5.83813"
                        zFract="0.24885838"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2185"
                        xFract="0.31844225"
                        y3="5.09023"
                        yFract="0.5674575"
                        z3="5.84688"
                        zFract="0.2492332"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51484"
                        xFract="0.31837421"
                        y3="7.34803"
                        yFract="0.81915646"
                        z3="5.96019"
                        zFract="0.24706434"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80163"
                        xFract="0.14054364"
                        y3="5.82743"
                        yFract="0.64964037"
                        z3="7.99751"
                        zFract="0.35349171"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08866"
                        xFract="0.14129822"
                        y3="8.05421"
                        yFract="0.89788122"
                        z3="8.03398"
                        zFract="0.34777855"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.42846"
                        xFract="0.39582933"
                        y3="5.80286"
                        yFract="0.64690131"
                        z3="8.03744"
                        zFract="0.34783568"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67872"
                        xFract="0.39375369"
                        y3="8.0166"
                        yFract="0.89368846"
                        z3="8.14047"
                        zFract="0.34538867"/>
                  <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="6.23546"
                        xFract="0.5691726"
                        y3="0.60462"
                        yFract="0.06740288"
                        z3="5.73282"
                        zFract="0.25129784"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.49915"
                        xFract="0.56573355"
                        y3="2.86629"
                        yFract="0.31953326"
                        z3="5.84813"
                        zFract="0.24931103"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8196"
                        xFract="0.81847362"
                        y3="0.61351"
                        yFract="0.06839393"
                        z3="5.80712"
                        zFract="0.24732964"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10924"
                        xFract="0.81854701"
                        y3="2.8571"
                        yFract="0.31850876"
                        z3="5.96563"
                        zFract="0.24733501"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39371"
                        xFract="0.64400786"
                        y3="1.27319"
                        yFract="0.14193489"
                        z3="7.90334"
                        zFract="0.34917824"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.69339"
                        xFract="0.64411496"
                        y3="3.53365"
                        yFract="0.39393037"
                        z3="8.06399"
                        zFract="0.34922736"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97121"
                        xFract="0.89218112"
                        y3="1.29083"
                        yFract="0.14390139"
                        z3="8.05873"
                        zFract="0.34903794"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26262"
                        xFract="0.89252668"
                        y3="3.5326"
                        yFract="0.39381332"
                        z3="8.13425"
                        zFract="0.3451283"/>
                  <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="8.8143"
                        xFract="0.56927298"
                        y3="5.09187"
                        yFract="0.56764033"
                        z3="6.04913"
                        zFract="0.25127625"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09602"
                        xFract="0.5682837"
                        y3="7.34081"
                        yFract="0.81835157"
                        z3="6.13857"
                        zFract="0.24803891"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39892"
                        xFract="0.81881308"
                        y3="5.09729"
                        yFract="0.56824455"
                        z3="6.13275"
                        zFract="0.24775189"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68578"
                        xFract="0.81867273"
                        y3="7.33989"
                        yFract="0.81824901"
                        z3="6.29019"
                        zFract="0.24771649"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97809"
                        xFract="0.64403902"
                        y3="5.77133"
                        yFract="0.64338635"
                        z3="8.23472"
                        zFract="0.34983302"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26022"
                        xFract="0.64384904"
                        y3="8.00659"
                        yFract="0.89257255"
                        z3="8.39327"
                        zFract="0.34987586"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53831"
                        xFract="0.89088399"
                        y3="5.78281"
                        yFract="0.64466614"
                        z3="8.36422"
                        zFract="0.34853217"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8421"
                        xFract="0.89240516"
                        y3="8.02496"
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                        z3="8.45012"
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         </module>
      </module>
   </module>
</module>
