<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T10:48:02.000</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="1.08395001"
                        xFract="0.07004927"
                        y3="0.62541966"
                        yFract="0.06972162"
                        z3="5.37944123"
                        zFract="0.24946618"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36093125"
                        xFract="0.07006851"
                        y3="2.84794948"
                        yFract="0.31748866"
                        z3="5.53045218"
                        zFract="0.24918967"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64621724"
                        xFract="0.31769079"
                        y3="0.62611916"
                        yFract="0.0697996"
                        z3="5.53120291"
                        zFract="0.24922706"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94634064"
                        xFract="0.31920624"
                        y3="2.86198952"
                        yFract="0.31905384"
                        z3="5.71887965"
                        zFract="0.25059027"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18328901"
                        xFract="0.14103021"
                        y3="1.26084994"
                        yFract="0.14055922"
                        z3="7.59041048"
                        zFract="0.34947908"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51643706"
                        xFract="0.14106631"
                        y3="3.58084724"
                        yFract="0.39919191"
                        z3="7.75231742"
                        zFract="0.34939146"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85848456"
                        xFract="0.39956339"
                        y3="1.26199068"
                        yFract="0.14068639"
                        z3="7.75193265"
                        zFract="0.34937357"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14085369"
                        xFract="0.39639458"
                        y3="3.55130949"
                        yFract="0.39589905"
                        z3="7.88388154"
                        zFract="0.3480712"/>
                  <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="3.63515699"
                        xFract="0.06958471"
                        y3="5.07474141"
                        yFract="0.56573084"
                        z3="5.69860596"
                        zFract="0.24972227"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92477973"
                        xFract="0.06807354"
                        y3="7.3468361"
                        yFract="0.81902336"
                        z3="5.82199622"
                        zFract="0.2480242"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22291623"
                        xFract="0.31828393"
                        y3="5.10076856"
                        yFract="0.56863234"
                        z3="5.82128377"
                        zFract="0.247996"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50834739"
                        xFract="0.31944496"
                        y3="7.3174461"
                        yFract="0.81574697"
                        z3="6.00810178"
                        zFract="0.24939317"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79665936"
                        xFract="0.14158225"
                        y3="5.8000743"
                        yFract="0.64659076"
                        z3="7.84053559"
                        zFract="0.34615046"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08487666"
                        xFract="0.14380705"
                        y3="8.00244547"
                        yFract="0.89211052"
                        z3="8.00748718"
                        zFract="0.34662679"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39124389"
                        xFract="0.39403062"
                        y3="5.77046802"
                        yFract="0.64329026"
                        z3="8.08047127"
                        zFract="0.35002607"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68161437"
                        xFract="0.39618309"
                        y3="7.9778898"
                        yFract="0.88937306"
                        z3="8.14435745"
                        zFract="0.34562826"/>
                  <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="6.21168732"
                        xFract="0.56586571"
                        y3="0.62278851"
                        yFract="0.0694283"
                        z3="5.69748351"
                        zFract="0.24966999"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52407135"
                        xFract="0.5688852"
                        y3="2.85291666"
                        yFract="0.3180424"
                        z3="5.82153718"
                        zFract="0.24800761"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82490156"
                        xFract="0.81925365"
                        y3="0.60869178"
                        yFract="0.0678568"
                        z3="5.82102579"
                        zFract="0.24797804"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08627312"
                        xFract="0.81598201"
                        y3="2.86331128"
                        yFract="0.31920119"
                        z3="6.00817939"
                        zFract="0.24939709"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42123488"
                        xFract="0.64707659"
                        y3="1.26584188"
                        yFract="0.14111572"
                        z3="7.83925554"
                        zFract="0.34608953"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68761977"
                        xFract="0.64371285"
                        y3="3.53084676"
                        yFract="0.39361787"
                        z3="8.0806073"
                        zFract="0.35003219"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.9722477"
                        xFract="0.8925389"
                        y3="1.28619356"
                        yFract="0.14338452"
                        z3="8.00645206"
                        zFract="0.34657781"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24471074"
                        xFract="0.88984406"
                        y3="3.54973333"
                        yFract="0.39572334"
                        z3="8.14326891"
                        zFract="0.3455766"/>
                  <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="8.81139882"
                        xFract="0.568619"
                        y3="5.0985966"
                        yFract="0.56839021"
                        z3="5.98526674"
                        zFract="0.24826226"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10042591"
                        xFract="0.56848877"
                        y3="7.34478658"
                        yFract="0.81879488"
                        z3="6.14268376"
                        zFract="0.24821352"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40177192"
                        xFract="0.81905739"
                        y3="5.09785494"
                        yFract="0.56830753"
                        z3="6.14292567"
                        zFract="0.2482225"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68872822"
                        xFract="0.81878484"
                        y3="7.34300312"
                        yFract="0.81859606"
                        z3="6.30113537"
                        zFract="0.24821885"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.99940415"
                        xFract="0.64535888"
                        y3="5.78466423"
                        yFract="0.64487285"
                        z3="8.16564225"
                        zFract="0.34649226"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2744542"
                        xFract="0.6454314"
                        y3="8.0028729"
                        yFract="0.89215817"
                        z3="8.331735"
                        zFract="0.34693964"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55723395"
                        xFract="0.89246973"
                        y3="5.78719564"
                        yFract="0.64515505"
                        z3="8.33301839"
                        zFract="0.3469991"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85262744"
                        xFract="0.89397506"
                        y3="8.01501475"
                        yFract="0.89351174"
                        z3="8.49386129"
                        zFract="0.3471242"/>
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                        id="a65"
                        x3="3.40237911"
                        xFract="0.21954453"
                        y3="1.96907371"
                        yFract="0.21951182"
                        z3="9.56629681"
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               <bondArray>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
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                        x3="9.97224778"
                        xFract="0.8925389"
                        y3="1.2861936"
                        yFract="0.14338453"
                        z3="8.00645203"
                        zFract="0.34657781"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24471076"
                        xFract="0.88984406"
                        y3="3.54973336"
                        yFract="0.39572334"
                        z3="8.143269"
                        zFract="0.3455766"/>
                  <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="8.81139883"
                        xFract="0.568619"
                        y3="5.0985966"
                        yFract="0.56839021"
                        z3="5.98526674"
                        zFract="0.24826226"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10042587"
                        xFract="0.56848877"
                        y3="7.34478657"
                        yFract="0.81879488"
                        z3="6.14268382"
                        zFract="0.24821352"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.4017719"
                        xFract="0.81905739"
                        y3="5.09785495"
                        yFract="0.56830753"
                        z3="6.14292577"
                        zFract="0.24822251"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6887282"
                        xFract="0.81878484"
                        y3="7.34300312"
                        yFract="0.81859606"
                        z3="6.30113535"
                        zFract="0.24821885"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.99940412"
                        xFract="0.64535888"
                        y3="5.78466422"
                        yFract="0.64487285"
                        z3="8.16564227"
                        zFract="0.34649226"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27445419"
                        xFract="0.6454314"
                        y3="8.00287293"
                        yFract="0.89215817"
                        z3="8.33173496"
                        zFract="0.34693964"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55723393"
                        xFract="0.89246973"
                        y3="5.78719563"
                        yFract="0.64515505"
                        z3="8.33301828"
                        zFract="0.34699909"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8526275"
                        xFract="0.89397506"
                        y3="8.01501479"
                        yFract="0.89351174"
                        z3="8.49386133"
                        zFract="0.3471242"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.40237908"
                        xFract="0.21954453"
                        y3="1.9690737"
                        yFract="0.21951182"
                        z3="9.56629687"
                        zFract="0.4379408"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.3412356"
                        xFract="0.47383062"
                        y3="4.24638505"
                        yFract="0.47338589"
                        z3="8.95549007"
                        zFract="0.39397253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HClCu64">
                  <atomArray count="1 1 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">712.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
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                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
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                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
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                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
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                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           id="a16"
                           x3="6.14085"
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                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
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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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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
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                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52407"
                           xFract="0.56888488"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82154"
                           zFract="0.24800774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.8192536"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.82103"
                           zFract="0.24797825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08627"
                           xFract="0.81598178"
                           y3="2.86331"
                           yFract="0.31920105"
                           z3="6.00818"
                           zFract="0.24939713"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42123"
                           xFract="0.64707622"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.83926"
                           zFract="0.34608976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68762"
                           xFract="0.64371269"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="8.08061"
                           zFract="0.35003231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97225"
                           xFract="0.89253932"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="8.00645"
                           zFract="0.34657771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24471"
                           xFract="0.88984417"
                           y3="3.54973"
                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8114"
                           xFract="0.56861893"
                           y3="5.0986"
                           yFract="0.56839059"
                           z3="5.98527"
                           zFract="0.2482624"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10043"
                           xFract="0.56848898"
                           y3="7.34479"
                           yFract="0.81879526"
                           z3="6.14268"
                           zFract="0.24821333"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40177"
                           xFract="0.81905748"
                           y3="5.09785"
                           yFract="0.56830698"
                           z3="6.14293"
                           zFract="0.24822272"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68873"
                           xFract="0.81878519"
                           y3="7.3430"
                           yFract="0.81859571"
                           z3="6.30114"
                           zFract="0.24821907"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9994"
                           xFract="0.64535871"
                           y3="5.78466"
                           yFract="0.64487238"
                           z3="8.16564"
                           zFract="0.34649217"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27445"
                           xFract="0.64543115"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.33173"
                           zFract="0.34693942"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55723"
                           xFract="0.89246911"
                           y3="5.7872"
                           yFract="0.64515554"
                           z3="8.33302"
                           zFract="0.34699918"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85263"
                           xFract="0.89397557"
                           y3="8.01501"
                           yFract="0.89351121"
                           z3="8.49386"
                           zFract="0.34712414"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.42238"
                           xFract="0.22147811"
                           y3="1.96907"
                           yFract="0.21951141"
                           z3="9.5663"
                           zFract="0.43788324"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.34124"
                           xFract="0.47383077"
                           y3="4.24639"
                           yFract="0.47338644"
                           z3="8.95549"
                           zFract="0.39397251"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
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                     <bond atomRefs2="a35 a36" 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 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52407"
                           xFract="0.56888488"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82154"
                           zFract="0.24800774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.8192536"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.82103"
                           zFract="0.24797825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08627"
                           xFract="0.81598178"
                           y3="2.86331"
                           yFract="0.31920105"
                           z3="6.00818"
                           zFract="0.24939713"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42123"
                           xFract="0.64707622"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.83926"
                           zFract="0.34608976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68762"
                           xFract="0.64371269"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="8.08061"
                           zFract="0.35003231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97225"
                           xFract="0.89253932"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="8.00645"
                           zFract="0.34657771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24471"
                           xFract="0.88984417"
                           y3="3.54973"
                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                  <formula concise="HClCu64">
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06972166"
                           z3="5.37944"
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                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
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                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
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                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
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                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           yFract="0.39589911"
                           z3="7.88388"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52407"
                           xFract="0.56888488"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82154"
                           zFract="0.24800774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.8192536"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.82103"
                           zFract="0.24797825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08627"
                           xFract="0.81598178"
                           y3="2.86331"
                           yFract="0.31920105"
                           z3="6.00818"
                           zFract="0.24939713"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42123"
                           xFract="0.64707622"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.83926"
                           zFract="0.34608976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68762"
                           xFract="0.64371269"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="8.08061"
                           zFract="0.35003231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97225"
                           xFract="0.89253932"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="8.00645"
                           zFract="0.34657771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24471"
                           xFract="0.88984417"
                           y3="3.54973"
                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8114"
                           xFract="0.56861893"
                           y3="5.0986"
                           yFract="0.56839059"
                           z3="5.98527"
                           zFract="0.2482624"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10043"
                           xFract="0.56848898"
                           y3="7.34479"
                           yFract="0.81879526"
                           z3="6.14268"
                           zFract="0.24821333"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40177"
                           xFract="0.81905748"
                           y3="5.09785"
                           yFract="0.56830698"
                           z3="6.14293"
                           zFract="0.24822272"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68873"
                           xFract="0.81878519"
                           y3="7.3430"
                           yFract="0.81859571"
                           z3="6.30114"
                           zFract="0.24821907"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9994"
                           xFract="0.64535871"
                           y3="5.78466"
                           yFract="0.64487238"
                           z3="8.16564"
                           zFract="0.34649217"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27445"
                           xFract="0.64543115"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.33173"
                           zFract="0.34693942"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55723"
                           xFract="0.89246911"
                           y3="5.7872"
                           yFract="0.64515554"
                           z3="8.33302"
                           zFract="0.34699918"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85263"
                           xFract="0.89397557"
                           y3="8.01501"
                           yFract="0.89351121"
                           z3="8.49386"
                           zFract="0.34712414"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.40238"
                           xFract="0.21954482"
                           y3="1.96907"
                           yFract="0.21951141"
                           z3="9.5463"
                           zFract="0.43699796"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.34124"
                           xFract="0.47383077"
                           y3="4.24639"
                           yFract="0.47338644"
                           z3="8.95549"
                           zFract="0.39397251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
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                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
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                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
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                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
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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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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
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                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
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                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
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                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
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                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
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                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
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                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
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                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                           xFract="0.16843459"
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                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
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                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
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                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
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                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
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                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
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                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
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                           xFract="0.31828421"
                           y3="5.10077"
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                           z3="5.82128"
                           zFract="0.24799581"/>
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                           xFract="0.319445"
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                           yFract="0.8157474"
                           z3="6.0081"
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                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
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                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
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                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
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                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.69748"
                           zFract="0.24966981"/>
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                           z3="5.82154"
                           zFract="0.24800774"/>
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                           yFract="0.0678566"
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                           zFract="0.24797825"/>
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                           yFract="0.31920105"
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                           z3="7.83926"
                           zFract="0.34608976"/>
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                           z3="8.00645"
                           zFract="0.34657771"/>
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                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52407"
                           xFract="0.56888488"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82154"
                           zFract="0.24800774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.8192536"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.82103"
                           zFract="0.24797825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08627"
                           xFract="0.81598178"
                           y3="2.86331"
                           yFract="0.31920105"
                           z3="6.00818"
                           zFract="0.24939713"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42123"
                           xFract="0.64707622"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.83926"
                           zFract="0.34608976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68762"
                           xFract="0.64371269"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="8.08061"
                           zFract="0.35003231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97225"
                           xFract="0.89253932"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="8.00645"
                           zFract="0.34657771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24471"
                           xFract="0.88984417"
                           y3="3.54973"
                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                           z3="1.90692"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08395"
                           xFract="0.07004925"
                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
                           zFract="0.24946612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36093"
                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51644"
                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14085"
                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63516"
                           xFract="0.06958508"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92478"
                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
                           zFract="0.24802437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22292"
                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79666"
                           xFract="0.14158255"
                           y3="5.80007"
                           yFract="0.64659028"
                           z3="7.84054"
                           zFract="0.34615067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08488"
                           xFract="0.14380712"
                           y3="8.00245"
                           yFract="0.89211102"
                           z3="8.00749"
                           zFract="0.34662691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39124"
                           xFract="0.39403013"
                           y3="5.77047"
                           yFract="0.64329048"
                           z3="8.08047"
                           zFract="0.35002602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68161"
                           xFract="0.39618266"
                           y3="7.97789"
                           yFract="0.88937308"
                           z3="8.14436"
                           zFract="0.34562839"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21169"
                           xFract="0.56586589"
                           y3="0.62279"
                           yFract="0.06942847"
                           z3="5.69748"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52407"
                           xFract="0.56888488"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.82154"
                           zFract="0.24800774"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8249"
                           xFract="0.8192536"
                           y3="0.60869"
                           yFract="0.0678566"
                           z3="5.82103"
                           zFract="0.24797825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08627"
                           xFract="0.81598178"
                           y3="2.86331"
                           yFract="0.31920105"
                           z3="6.00818"
                           zFract="0.24939713"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42123"
                           xFract="0.64707622"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.83926"
                           zFract="0.34608976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68762"
                           xFract="0.64371269"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="8.08061"
                           zFract="0.35003231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97225"
                           xFract="0.89253932"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="8.00645"
                           zFract="0.34657771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24471"
                           xFract="0.88984417"
                           y3="3.54973"
                           yFract="0.39572297"
                           z3="8.14327"
                           zFract="0.34557666"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.8114"
                           xFract="0.56861893"
                           y3="5.0986"
                           yFract="0.56839059"
                           z3="5.98527"
                           zFract="0.2482624"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10043"
                           xFract="0.56848898"
                           y3="7.34479"
                           yFract="0.81879526"
                           z3="6.14268"
                           zFract="0.24821333"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40177"
                           xFract="0.81905748"
                           y3="5.09785"
                           yFract="0.56830698"
                           z3="6.14293"
                           zFract="0.24822272"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68873"
                           xFract="0.81878519"
                           y3="7.3430"
                           yFract="0.81859571"
                           z3="6.30114"
                           zFract="0.24821907"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9994"
                           xFract="0.64535871"
                           y3="5.78466"
                           yFract="0.64487238"
                           z3="8.16564"
                           zFract="0.34649217"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27445"
                           xFract="0.64543115"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.33173"
                           zFract="0.34693942"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55723"
                           xFract="0.89246911"
                           y3="5.7872"
                           yFract="0.64515554"
                           z3="8.33302"
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                  <formula concise="HClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62542"
                           yFract="0.06972166"
                           z3="5.37944"
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                           xFract="0.07006836"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.53045"
                           zFract="0.24918957"/>
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                           x3="3.64622"
                           xFract="0.31769101"
                           y3="0.62612"
                           yFract="0.06979969"
                           z3="5.5312"
                           zFract="0.24922691"/>
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                           x3="4.94634"
                           xFract="0.31920615"
                           y3="2.86199"
                           yFract="0.31905389"
                           z3="5.71888"
                           zFract="0.25059029"/>
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                           x3="2.18329"
                           xFract="0.1410303"
                           y3="1.26085"
                           yFract="0.14055923"
                           z3="7.59041"
                           zFract="0.34947905"/>
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                           xFract="0.14106644"
                           y3="3.58085"
                           yFract="0.39919222"
                           z3="7.75232"
                           zFract="0.34939157"/>
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                           x3="4.85848"
                           xFract="0.39956299"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.75193"
                           zFract="0.34937346"/>
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                           xFract="0.39639419"
                           y3="3.55131"
                           yFract="0.39589911"
                           z3="7.88388"
                           zFract="0.34807114"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69861"
                           zFract="0.24972245"/>
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                           xFract="0.06807335"
                           y3="7.34684"
                           yFract="0.81902379"
                           z3="5.8220"
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                           xFract="0.31828421"
                           y3="5.10077"
                           yFract="0.5686325"
                           z3="5.82128"
                           zFract="0.24799581"/>
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                           xFract="0.319445"
                           y3="7.31745"
                           yFract="0.8157474"
                           z3="6.0081"
                           zFract="0.24939307"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HClCu64">
                     <atomArray count="1 1 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">1030.365091 813.912987 809.787300 200.411698 97.193721 92.158973</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1188">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.000704 -0.000439 0.001822 -0.032976 -0.015359 0.999336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001056 -0.000400 -0.000914 -0.067407 0.997638 0.013111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.001116 0.001182 -0.002258 0.997177 0.066927 0.033938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.046460 0.025611 -0.998587 -0.002327 -0.001134 0.001770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.884640 -0.463243 -0.053045 0.001388 0.000804 -0.000672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.463950 -0.885860 -0.001135 0.000585 -0.000807 -0.000053</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="198">2.610426 1.510893 1.273813 3.898715 3.753453 1.432090 5.196690 1.510893 1.432090 6.484979 3.753453 1.590367 3.772784 2.183657 3.489688 5.061073 4.426217 3.647965 6.359048 2.183657 3.647965 7.647337 4.426217 3.806242 1.083950 0.625420 5.379441 2.360931 2.847950 5.530452 3.646217 0.626119 5.531203 4.946341 2.861990 5.718880 2.183289 1.260850 7.590410 3.516437 3.580847 7.752317 4.858485 1.261991 7.751933 6.140854 3.551310 7.883882 5.187004 5.996013 1.590367 6.475293 8.238573 1.748644 7.773268 5.996013 1.748644 9.061557 8.238573 1.906921 6.349362 6.668777 3.806242 7.637651 8.911337 3.964519 8.935626 6.668777 3.964519 10.223915 8.911337 4.122796 3.635157 5.074741 5.698606 4.924780 7.346836 5.821996 6.222916 5.100769 5.821284 7.508347 7.317446 6.008102 4.796659 5.800074 7.840536 6.084877 8.002446 8.007487 7.391244 5.770468 8.080471 8.681614 7.977890 8.144357 7.782954 1.510893 1.590367 9.071243 3.753453 1.748644 10.369218 1.510893 1.748644 11.657507 3.753453 1.906921 8.945312 2.183657 3.806242 10.233601 4.426217 3.964519 11.531576 2.183657 3.964519 12.819865 4.426217 4.122796 6.211687 0.622788 5.697484 7.524071 2.852917 5.821537 8.824902 0.608692 5.821026 10.086273 2.863311 6.008179 7.421235 1.265842 7.839256 8.687620 3.530847 8.080607 9.972248 1.286194 8.006452 11.244711 3.549733 8.143269 10.359532 5.996013 1.906921 11.647821 8.238573 2.065198 12.945796 5.996013 2.065198 14.234085 8.238573 2.223475 11.521890 6.668777 4.122796 12.810179 8.911337 4.281073 14.108154 6.668777 4.281073 15.396443 8.911337 4.439350 8.811399 5.098597 5.985267 10.100426 7.344787 6.142684 11.401772 5.097855 6.142926 12.688728 7.343003 6.301135 9.999404 5.784664 8.165642 11.274454 8.002873 8.331735 12.557234 5.787196 8.333018 13.852628 8.015015 8.493861 3.402379 1.969074 9.566297 7.341236 4.246385 8.955490</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.84366149</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.85747092</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.84826463</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5796</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1680775E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08395"
                        xFract="0.07004925"
                        y3="0.62542"
                        yFract="0.06972166"
                        z3="5.37944"
                        zFract="0.24946612"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36093"
                        xFract="0.07006836"
                        y3="2.84795"
                        yFract="0.31748872"
                        z3="5.53045"
                        zFract="0.24918957"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64622"
                        xFract="0.31769101"
                        y3="0.62612"
                        yFract="0.06979969"
                        z3="5.5312"
                        zFract="0.24922691"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94634"
                        xFract="0.31920615"
                        y3="2.86199"
                        yFract="0.31905389"
                        z3="5.71888"
                        zFract="0.25059029"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18329"
                        xFract="0.1410303"
                        y3="1.26085"
                        yFract="0.14055923"
                        z3="7.59041"
                        zFract="0.34947905"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51644"
                        xFract="0.14106644"
                        y3="3.58085"
                        yFract="0.39919222"
                        z3="7.75232"
                        zFract="0.34939157"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85848"
                        xFract="0.39956299"
                        y3="1.26199"
                        yFract="0.14068631"
                        z3="7.75193"
                        zFract="0.34937346"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14085"
                        xFract="0.39639419"
                        y3="3.55131"
                        yFract="0.39589911"
                        z3="7.88388"
                        zFract="0.34807114"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63516"
                        xFract="0.06958508"
                        y3="5.07474"
                        yFract="0.56573068"
                        z3="5.69861"
                        zFract="0.24972245"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92478"
                        xFract="0.06807335"
                        y3="7.34684"
                        yFract="0.81902379"
                        z3="5.8220"
                        zFract="0.24802437"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22292"
                        xFract="0.31828421"
                        y3="5.10077"
                        yFract="0.5686325"
                        z3="5.82128"
                        zFract="0.24799581"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50835"
                        xFract="0.319445"
                        y3="7.31745"
                        yFract="0.8157474"
                        z3="6.0081"
                        zFract="0.24939307"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79666"
                        xFract="0.14158255"
                        y3="5.80007"
                        yFract="0.64659028"
                        z3="7.84054"
                        zFract="0.34615067"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08488"
                        xFract="0.14380712"
                        y3="8.00245"
                        yFract="0.89211102"
                        z3="8.00749"
                        zFract="0.34662691"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39124"
                        xFract="0.39403013"
                        y3="5.77047"
                        yFract="0.64329048"
                        z3="8.08047"
                        zFract="0.35002602"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68161"
                        xFract="0.39618266"
                        y3="7.97789"
                        yFract="0.88937308"
                        z3="8.14436"
                        zFract="0.34562839"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
