<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-11T13:34:04.000</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="1.05893166"
                        xFract="0.06833666"
                        y3="0.61271009"
                        yFract="0.06830476"
                        z3="5.42489068"
                        zFract="0.25170252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36642733"
                        xFract="0.07062911"
                        y3="2.8474214"
                        yFract="0.31742979"
                        z3="5.50571065"
                        zFract="0.24800814"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64788707"
                        xFract="0.3174792"
                        y3="0.63283617"
                        yFract="0.07054841"
                        z3="5.50532795"
                        zFract="0.24799103"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95171467"
                        xFract="0.31953504"
                        y3="2.86542324"
                        yFract="0.31943663"
                        z3="5.70535295"
                        zFract="0.24993125"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20519104"
                        xFract="0.14231209"
                        y3="1.27589142"
                        yFract="0.14223604"
                        z3="7.58547299"
                        zFract="0.34915796"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50132479"
                        xFract="0.14156698"
                        y3="3.54552486"
                        yFract="0.39525418"
                        z3="7.73539047"
                        zFract="0.34869596"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82142142"
                        xFract="0.3956865"
                        y3="1.2672886"
                        yFract="0.141277"
                        z3="7.73272425"
                        zFract="0.348566"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09773311"
                        xFract="0.39342052"
                        y3="3.52980496"
                        yFract="0.39350173"
                        z3="7.85971908"
                        zFract="0.34709229"/>
                  <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="3.62559617"
                        xFract="0.06789895"
                        y3="5.08845565"
                        yFract="0.5672597"
                        z3="5.72746636"
                        zFract="0.25108771"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91712548"
                        xFract="0.0670332"
                        y3="7.35224651"
                        yFract="0.81962651"
                        z3="5.84444667"
                        zFract="0.24909578"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21784094"
                        xFract="0.31767993"
                        y3="5.10281064"
                        yFract="0.56885999"
                        z3="5.83541932"
                        zFract="0.24867372"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49320615"
                        xFract="0.31745156"
                        y3="7.32698631"
                        yFract="0.81681051"
                        z3="6.0033158"
                        zFract="0.24919527"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78216959"
                        xFract="0.14290502"
                        y3="5.75103122"
                        yFract="0.64112345"
                        z3="7.85094909"
                        zFract="0.34676517"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.12823672"
                        xFract="0.14706055"
                        y3="8.01933473"
                        yFract="0.89399333"
                        z3="8.07110837"
                        zFract="0.34947318"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.4183541"
                        xFract="0.3940592"
                        y3="5.81714485"
                        yFract="0.64849378"
                        z3="8.02984161"
                        zFract="0.34748272"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68177783"
                        xFract="0.39349648"
                        y3="8.02655461"
                        yFract="0.8947982"
                        z3="8.09289989"
                        zFract="0.34312031"/>
                  <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="6.21948046"
                        xFract="0.56741588"
                        y3="0.60843891"
                        yFract="0.06782861"
                        z3="5.72608358"
                        zFract="0.25101995"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5222741"
                        xFract="0.56890159"
                        y3="2.84949299"
                        yFract="0.31766073"
                        z3="5.83626554"
                        zFract="0.24871295"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82557681"
                        xFract="0.8197478"
                        y3="0.60096858"
                        yFract="0.06699582"
                        z3="5.84376787"
                        zFract="0.24906127"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08641664"
                        xFract="0.81691847"
                        y3="2.84669741"
                        yFract="0.31734908"
                        z3="6.00336338"
                        zFract="0.24919735"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.36979135"
                        xFract="0.64124602"
                        y3="1.28128917"
                        yFract="0.14283778"
                        z3="7.85001041"
                        zFract="0.34671926"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.74015424"
                        xFract="0.64858366"
                        y3="3.53458179"
                        yFract="0.39403425"
                        z3="8.02945535"
                        zFract="0.34746257"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00570424"
                        xFract="0.89396434"
                        y3="1.31876306"
                        yFract="0.14701536"
                        z3="8.07200224"
                        zFract="0.34951754"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28559526"
                        xFract="0.89501939"
                        y3="3.5277052"
                        yFract="0.39326765"
                        z3="8.09433239"
                        zFract="0.34318808"/>
                  <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="8.82070207"
                        xFract="0.56915912"
                        y3="5.10506459"
                        yFract="0.56911126"
                        z3="6.00861004"
                        zFract="0.24932524"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11250721"
                        xFract="0.56983838"
                        y3="7.34151316"
                        yFract="0.81842996"
                        z3="6.1373576"
                        zFract="0.247933"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.4035688"
                        xFract="0.81853535"
                        y3="5.11038367"
                        yFract="0.56970423"
                        z3="6.13814003"
                        zFract="0.24797075"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.70123089"
                        xFract="0.81955444"
                        y3="7.35090797"
                        yFract="0.81947729"
                        z3="6.34430178"
                        zFract="0.25020485"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97502689"
                        xFract="0.64367255"
                        y3="5.77259738"
                        yFract="0.64352764"
                        z3="8.17936233"
                        zFract="0.34722965"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24425656"
                        xFract="0.64114617"
                        y3="8.02747513"
                        yFract="0.89490082"
                        z3="8.36324732"
                        zFract="0.34847148"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56276228"
                        xFract="0.89513571"
                        y3="5.74881018"
                        yFract="0.64087585"
                        z3="8.36383443"
                        zFract="0.34850022"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.86685043"
                        xFract="0.89479347"
                        y3="8.02503523"
                        yFract="0.89462882"
                        z3="8.54749624"
                        zFract="0.34959529"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="4.83822875"
                        xFract="0.33020662"
                        y3="2.47570219"
                        yFract="0.27599063"
                        z3="9.86635449"
                        zFract="0.44709911"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        yFract="0.39326765"
                        z3="8.09433235"
                        zFract="0.34318808"/>
                  <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="8.82070208"
                        xFract="0.56915912"
                        y3="5.10506461"
                        yFract="0.56911126"
                        z3="6.00861002"
                        zFract="0.24932524"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11250717"
                        xFract="0.56983838"
                        y3="7.34151312"
                        yFract="0.81842996"
                        z3="6.13735749"
                        zFract="0.24793299"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40356886"
                        xFract="0.81853535"
                        y3="5.11038371"
                        yFract="0.56970423"
                        z3="6.13814006"
                        zFract="0.24797075"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.70123092"
                        xFract="0.81955444"
                        y3="7.35090793"
                        yFract="0.81947729"
                        z3="6.34430168"
                        zFract="0.25020485"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97502688"
                        xFract="0.64367255"
                        y3="5.77259738"
                        yFract="0.64352764"
                        z3="8.17936233"
                        zFract="0.34722965"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24425656"
                        xFract="0.64114617"
                        y3="8.0274751"
                        yFract="0.89490082"
                        z3="8.36324727"
                        zFract="0.34847148"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56276228"
                        xFract="0.89513571"
                        y3="5.74881021"
                        yFract="0.64087585"
                        z3="8.36383437"
                        zFract="0.34850022"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8668504"
                        xFract="0.89479347"
                        y3="8.02503523"
                        yFract="0.89462882"
                        z3="8.54749623"
                        zFract="0.34959529"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="4.83822873"
                        xFract="0.33020662"
                        y3="2.47570214"
                        yFract="0.27599062"
                        z3="9.86635446"
                        zFract="0.44709911"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 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 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" 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 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" 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 a30" order="S"/>
                  <bond atomRefs2="a28 a31" 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 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" 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="ClCu64">
                  <atomArray count="1 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4102.396999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">711.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <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="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <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="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
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                  <formula concise="ClCu64">
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                           y3="0.63303"
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                           z3="5.50761"
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05861"
                           xFract="0.06831612"
                           y3="0.61252"
                           yFract="0.06828357"
                           z3="5.42353"
                           zFract="0.25163961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36657"
                           xFract="0.07064631"
                           y3="2.84736"
                           yFract="0.31742295"
                           z3="5.50781"
                           zFract="0.24810681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64821"
                           xFract="0.31749965"
                           y3="0.63303"
                           yFract="0.07057002"
                           z3="5.50761"
                           zFract="0.24809737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95073"
                           xFract="0.31947169"
                           y3="2.86485"
                           yFract="0.31937273"
                           z3="5.70503"
                           zFract="0.24991982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20775"
                           xFract="0.14254842"
                           y3="1.27609"
                           yFract="0.14225818"
                           z3="7.58318"
                           zFract="0.34904213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50107"
                           xFract="0.14168589"
                           y3="3.54294"
                           yFract="0.39496602"
                           z3="7.73605"
                           zFract="0.34873211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81909"
                           xFract="0.39546272"
                           y3="1.26726"
                           yFract="0.14127381"
                           z3="7.73577"
                           zFract="0.34871638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09957"
                           xFract="0.39353339"
                           y3="3.53097"
                           yFract="0.39363161"
                           z3="7.86296"
                           zFract="0.34723785"/>
                     <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="3.6260"
                           xFract="0.06793719"
                           y3="5.08847"
                           yFract="0.5672613"
                           z3="5.72609"
                           zFract="0.25102163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91754"
                           xFract="0.06708529"
                           y3="7.35203"
                           yFract="0.81960237"
                           z3="5.8455"
                           zFract="0.24914461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31771042"
                           y3="5.10226"
                           yFract="0.56879861"
                           z3="5.8377"
                           zFract="0.24878218"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49332"
                           xFract="0.31741516"
                           y3="7.32784"
                           yFract="0.81690568"
                           z3="6.00238"
                           zFract="0.24914939"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78838"
                           xFract="0.14391912"
                           y3="5.74358"
                           yFract="0.64029279"
                           z3="7.83629"
                           zFract="0.34606852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1332"
                           xFract="0.14730347"
                           y3="8.0236"
                           yFract="0.89446882"
                           z3="8.06005"
                           zFract="0.34893034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41792"
                           xFract="0.39426129"
                           y3="5.81275"
                           yFract="0.64800384"
                           z3="8.02032"
                           zFract="0.34704237"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68224"
                           xFract="0.39346145"
                           y3="8.02799"
                           yFract="0.89495822"
                           z3="8.09421"
                           zFract="0.34317835"/>
                     <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="6.21946"
                           xFract="0.56739441"
                           y3="0.60879"
                           yFract="0.06786775"
                           z3="5.72494"
                           zFract="0.2509655"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52185"
                           xFract="0.56884077"
                           y3="2.84985"
                           yFract="0.31770053"
                           z3="5.83809"
                           zFract="0.2487996"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82551"
                           xFract="0.81972571"
                           y3="0.60125"
                           yFract="0.06702719"
                           z3="5.84537"
                           zFract="0.24913653"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08732"
                           xFract="0.81702675"
                           y3="2.84632"
                           yFract="0.31730701"
                           z3="6.00237"
                           zFract="0.24914854"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36781"
                           xFract="0.64087175"
                           y3="1.28458"
                           yFract="0.14320464"
                           z3="7.84258"
                           zFract="0.34636914"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73611"
                           xFract="0.64809731"
                           y3="3.5363"
                           yFract="0.3942258"
                           z3="8.0244"
                           zFract="0.34723301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01115"
                           xFract="0.89439319"
                           y3="1.32052"
                           yFract="0.14721122"
                           z3="8.05241"
                           zFract="0.34857513"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28735"
                           xFract="0.89513377"
                           y3="3.5287"
                           yFract="0.39337855"
                           z3="8.09214"
                           zFract="0.34307798"/>
                     <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="8.82018"
                           xFract="0.56912002"
                           y3="5.10486"
                           yFract="0.56908845"
                           z3="6.00885"
                           zFract="0.2493384"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11247"
                           xFract="0.56985106"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.1385"
                           zFract="0.24798746"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40344"
                           xFract="0.81850811"
                           y3="5.11065"
                           yFract="0.56973392"
                           z3="6.13925"
                           zFract="0.24802301"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70061"
                           xFract="0.81952041"
                           y3="7.35044"
                           yFract="0.81942512"
                           z3="6.34468"
                           zFract="0.25022526"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97609"
                           xFract="0.64376739"
                           y3="5.77274"
                           yFract="0.64354354"
                           z3="8.17089"
                           zFract="0.34682688"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24292"
                           xFract="0.64098061"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.35605"
                           zFract="0.34813489"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05887"
                           xFract="0.06833959"
                           y3="0.61255"
                           yFract="0.06828691"
                           z3="5.42051"
                           zFract="0.25149642"/>
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                           x3="2.36683"
                           xFract="0.07066922"
                           y3="2.8474"
                           yFract="0.3174274"
                           z3="5.5087"
                           zFract="0.24814796"/>
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                           id="a11"
                           x3="3.64871"
                           xFract="0.31753521"
                           y3="0.63326"
                           yFract="0.07059566"
                           z3="5.50875"
                           zFract="0.2481493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9499"
                           xFract="0.31942256"
                           y3="2.86429"
                           yFract="0.3193103"
                           z3="5.70359"
                           zFract="0.24985526"/>
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                           id="a13"
                           x3="2.20875"
                           xFract="0.1426051"
                           y3="1.27681"
                           yFract="0.14233844"
                           z3="7.58164"
                           zFract="0.34896543"/>
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                           id="a14"
                           x3="3.50074"
                           xFract="0.14175839"
                           y3="3.54106"
                           yFract="0.39475644"
                           z3="7.73742"
                           zFract="0.3488008"/>
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                           id="a15"
                           x3="4.81697"
                           xFract="0.39522725"
                           y3="1.26781"
                           yFract="0.14133513"
                           z3="7.7386"
                           zFract="0.34885501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10112"
                           xFract="0.39363046"
                           y3="3.53192"
                           yFract="0.39373751"
                           z3="7.86612"
                           zFract="0.34738079"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.62649"
                           xFract="0.06800233"
                           y3="5.08815"
                           yFract="0.56722563"
                           z3="5.72316"
                           zFract="0.2508826"/>
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                           x3="4.91828"
                           xFract="0.06718348"
                           y3="7.35155"
                           yFract="0.81954886"
                           z3="5.84563"
                           zFract="0.24914941"/>
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                           x3="6.21831"
                           xFract="0.31780971"
                           y3="5.10129"
                           yFract="0.56869047"
                           z3="5.8384"
                           zFract="0.24881544"/>
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                           x3="7.49372"
                           xFract="0.31740218"
                           y3="7.32877"
                           yFract="0.81700936"
                           z3="6.00017"
                           zFract="0.24904249"/>
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                           x3="4.7903"
                           xFract="0.1439509"
                           y3="5.74635"
                           yFract="0.64060159"
                           z3="7.83632"
                           zFract="0.34605977"/>
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                  </bondArray>
                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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="1.05964"
                           xFract="0.06840902"
                           y3="0.61264"
                           yFract="0.06829695"
                           z3="5.41146"
                           zFract="0.25106734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36763"
                           xFract="0.07073989"
                           y3="2.84752"
                           yFract="0.31744078"
                           z3="5.51135"
                           zFract="0.2482704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65018"
                           xFract="0.31763955"
                           y3="0.63394"
                           yFract="0.07067146"
                           z3="5.5122"
                           zFract="0.24830658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94743"
                           xFract="0.31927653"
                           y3="2.86262"
                           yFract="0.31912413"
                           z3="5.69927"
                           zFract="0.24966149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21174"
                           xFract="0.14277474"
                           y3="1.27896"
                           yFract="0.14257812"
                           z3="7.57701"
                           zFract="0.34873491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49975"
                           xFract="0.14197589"
                           y3="3.53542"
                           yFract="0.39412769"
                           z3="7.74153"
                           zFract="0.34900686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81062"
                           xFract="0.39452069"
                           y3="1.26948"
                           yFract="0.1415213"
                           z3="7.74709"
                           zFract="0.34927085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10574"
                           xFract="0.39391879"
                           y3="3.53477"
                           yFract="0.39405523"
                           z3="7.87557"
                           zFract="0.34780826"/>
                     <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="3.62796"
                           xFract="0.06819829"
                           y3="5.08718"
                           yFract="0.56711749"
                           z3="5.7144"
                           zFract="0.25046695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92049"
                           xFract="0.06747763"
                           y3="7.3501"
                           yFract="0.81938722"
                           z3="5.84602"
                           zFract="0.24916384"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21971"
                           xFract="0.31810609"
                           y3="5.09839"
                           yFract="0.56836718"
                           z3="5.84051"
                           zFract="0.24891573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49489"
                           xFract="0.31735979"
                           y3="7.33157"
                           yFract="0.8173215"
                           z3="5.99352"
                           zFract="0.24872089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79604"
                           xFract="0.14404429"
                           y3="5.75466"
                           yFract="0.64152799"
                           z3="7.83643"
                           zFract="0.34603452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12479"
                           xFract="0.14662379"
                           y3="8.0212"
                           yFract="0.89420127"
                           z3="8.05522"
                           zFract="0.34873088"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41287"
                           xFract="0.39433011"
                           y3="5.80272"
                           yFract="0.6468857"
                           z3="8.01808"
                           zFract="0.34696808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68435"
                           xFract="0.39371927"
                           y3="8.02702"
                           yFract="0.89485008"
                           z3="8.10544"
                           zFract="0.34370337"/>
                     <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="6.21874"
                           xFract="0.56720597"
                           y3="0.61093"
                           yFract="0.06810632"
                           z3="5.71402"
                           zFract="0.25044913"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51987"
                           xFract="0.56849555"
                           y3="2.85262"
                           yFract="0.31800933"
                           z3="5.84055"
                           zFract="0.24891668"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82442"
                           xFract="0.81941044"
                           y3="0.60503"
                           yFract="0.06744859"
                           z3="5.84616"
                           zFract="0.24917061"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09104"
                           xFract="0.81737801"
                           y3="2.84647"
                           yFract="0.31732373"
                           z3="5.9933"
                           zFract="0.2487099"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38352"
                           xFract="0.64234926"
                           y3="1.28532"
                           yFract="0.14328714"
                           z3="7.84307"
                           zFract="0.34634568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72551"
                           xFract="0.64703435"
                           y3="3.53699"
                           yFract="0.39430272"
                           z3="8.02247"
                           zFract="0.34717145"/>
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                           x3="10.0051"
                           xFract="0.89413933"
                           y3="1.31456"
                           yFract="0.1465468"
                           z3="8.04652"
                           zFract="0.34832483"/>
                     <atom elementType="Cu"
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                           x3="11.28844"
                           xFract="0.8951364"
                           y3="3.53055"
                           yFract="0.39358479"
                           z3="8.1037"
                           zFract="0.3436168"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           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"/>
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                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
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                           xFract="0.56898238"
                           y3="5.1033"
                           yFract="0.56891454"
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                           zFract="0.24915345"/>
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                           xFract="0.5698095"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.13861"
                           zFract="0.24799389"/>
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                           xFract="0.81842903"
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                           yFract="0.56971608"
                           z3="6.13793"
                           zFract="0.24796367"/>
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                           x3="12.69715"
                           xFract="0.81928368"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.3402"
                           zFract="0.25002695"/>
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                           xFract="0.64399003"
                           y3="5.77498"
                           yFract="0.64379325"
                           z3="8.16938"
                           zFract="0.34674158"/>
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                           x3="11.2480"
                           xFract="0.64199532"
                           y3="8.0187"
                           yFract="0.89392257"
                           z3="8.35261"
                           zFract="0.34797379"/>
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                           xFract="0.89416626"
                           y3="5.75293"
                           yFract="0.64133513"
                           z3="8.34015"
                           zFract="0.34739874"/>
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                           x3="13.86352"
                           xFract="0.89408811"
                           y3="8.03194"
                           yFract="0.89539856"
                           z3="8.50736"
                           zFract="0.34770096"/>
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                           xFract="0.32999981"
                           y3="2.48009"
                           yFract="0.27647978"
                           z3="9.8431"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <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="1.06119"
                           xFract="0.06854886"
                           y3="0.61282"
                           yFract="0.06831701"
                           z3="5.39337"
                           zFract="0.25020963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36923"
                           xFract="0.07088178"
                           y3="2.84775"
                           yFract="0.31746642"
                           z3="5.51667"
                           zFract="0.24851623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65314"
                           xFract="0.31785015"
                           y3="0.6353"
                           yFract="0.07082308"
                           z3="5.51909"
                           zFract="0.24862063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94249"
                           xFract="0.31898559"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="5.69063"
                           zFract="0.24927398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21771"
                           xFract="0.14311304"
                           y3="1.28326"
                           yFract="0.14305749"
                           z3="7.56774"
                           zFract="0.34827343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49778"
                           xFract="0.14241185"
                           y3="3.52414"
                           yFract="0.3928702"
                           z3="7.74975"
                           zFract="0.34941895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79791"
                           xFract="0.39310661"
                           y3="1.27282"
                           yFract="0.14189364"
                           z3="7.76407"
                           zFract="0.35010254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1150"
                           xFract="0.39449737"
                           y3="3.54047"
                           yFract="0.39469067"
                           z3="7.89448"
                           zFract="0.34866362"/>
                     <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="3.6309"
                           xFract="0.0685891"
                           y3="5.08526"
                           yFract="0.56690345"
                           z3="5.69686"
                           zFract="0.24963467"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92492"
                           xFract="0.06806634"
                           y3="7.34721"
                           yFract="0.81906504"
                           z3="5.8468"
                           zFract="0.24919266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2225"
                           xFract="0.31869841"
                           y3="5.09258"
                           yFract="0.56771948"
                           z3="5.84473"
                           zFract="0.24911636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49725"
                           xFract="0.3172775"
                           y3="7.33716"
                           yFract="0.81794467"
                           z3="5.98023"
                           zFract="0.24807812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80753"
                           xFract="0.14423259"
                           y3="5.77127"
                           yFract="0.64337966"
                           z3="7.83664"
                           zFract="0.34598352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11219"
                           xFract="0.14560518"
                           y3="8.01761"
                           yFract="0.89380106"
                           z3="8.04797"
                           zFract="0.3484314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4053"
                           xFract="0.39443355"
                           y3="5.78768"
                           yFract="0.64520905"
                           z3="8.01471"
                           zFract="0.34685615"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68752"
                           xFract="0.39410678"
                           y3="8.02556"
                           yFract="0.89468732"
                           z3="8.12229"
                           zFract="0.34449113"/>
                     <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="6.21765"
                           xFract="0.56692235"
                           y3="0.61414"
                           yFract="0.06846417"
                           z3="5.69764"
                           zFract="0.24967461"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51691"
                           xFract="0.56797953"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.84423"
                           zFract="0.24909181"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82277"
                           xFract="0.81893553"
                           y3="0.61071"
                           yFract="0.06808179"
                           z3="5.84734"
                           zFract="0.24922152"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09662"
                           xFract="0.81790463"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="5.9797"
                           zFract="0.24805218"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40709"
                           xFract="0.644566"
                           y3="1.28643"
                           yFract="0.14341088"
                           z3="7.84382"
                           zFract="0.34631117"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7096"
                           xFract="0.64543922"
                           y3="3.53802"
                           yFract="0.39441754"
                           z3="8.01957"
                           zFract="0.3470789"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99601"
                           xFract="0.89375654"
                           y3="1.30563"
                           yFract="0.14555129"
                           z3="8.03769"
                           zFract="0.34794964"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29007"
                           xFract="0.89514014"
                           y3="3.53332"
                           yFract="0.39389359"
                           z3="8.12105"
                           zFract="0.34442551"/>
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                  <formula concise="ClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.35719"
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                           yFract="0.31751882"
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                           zFract="0.24900744"/>
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                           y3="0.63801"
                           yFract="0.07112519"
                           z3="5.53288"
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                           yFract="0.31800264"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06219"
                           xFract="0.06863886"
                           y3="0.61294"
                           yFract="0.06833039"
                           z3="5.38173"
                           zFract="0.24965773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37025"
                           xFract="0.07097205"
                           y3="2.8479"
                           yFract="0.31748314"
                           z3="5.52009"
                           zFract="0.24867429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65504"
                           xFract="0.3179855"
                           y3="0.63617"
                           yFract="0.07092006"
                           z3="5.52353"
                           zFract="0.24882304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93931"
                           xFract="0.31879759"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.68507"
                           zFract="0.2490246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22156"
                           xFract="0.14333138"
                           y3="1.28603"
                           yFract="0.14336629"
                           z3="7.56178"
                           zFract="0.34797668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49652"
                           xFract="0.14269265"
                           y3="3.51689"
                           yFract="0.39206197"
                           z3="7.75504"
                           zFract="0.34968412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78974"
                           xFract="0.39219803"
                           y3="1.27496"
                           yFract="0.14213221"
                           z3="7.77499"
                           zFract="0.35063742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12096"
                           xFract="0.39487025"
                           y3="3.54413"
                           yFract="0.39509868"
                           z3="7.90665"
                           zFract="0.34921412"/>
                     <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="3.63278"
                           xFract="0.06883913"
                           y3="5.08403"
                           yFract="0.56676633"
                           z3="5.68558"
                           zFract="0.24909945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92776"
                           xFract="0.06844415"
                           y3="7.34535"
                           yFract="0.81885769"
                           z3="5.8473"
                           zFract="0.24921115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2243"
                           xFract="0.3190801"
                           y3="5.08884"
                           yFract="0.56730255"
                           z3="5.84744"
                           zFract="0.24924518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49876"
                           xFract="0.31722411"
                           y3="7.34075"
                           yFract="0.81834488"
                           z3="5.97168"
                           zFract="0.24766464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81492"
                           xFract="0.14435331"
                           y3="5.78196"
                           yFract="0.64457138"
                           z3="7.83677"
                           zFract="0.34595048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10408"
                           xFract="0.14494951"
                           y3="8.0153"
                           yFract="0.89354354"
                           z3="8.04331"
                           zFract="0.34823894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40043"
                           xFract="0.39450033"
                           y3="5.7780"
                           yFract="0.64412992"
                           z3="8.01255"
                           zFract="0.34678452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68956"
                           xFract="0.39435617"
                           y3="8.02462"
                           yFract="0.89458253"
                           z3="8.13312"
                           zFract="0.34499745"/>
                     <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="6.21695"
                           xFract="0.56673974"
                           y3="0.61621"
                           yFract="0.06869493"
                           z3="5.6871"
                           zFract="0.24917621"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5150"
                           xFract="0.56764663"
                           y3="2.85943"
                           yFract="0.31876851"
                           z3="5.8466"
                           zFract="0.24920461"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82172"
                           xFract="0.81863134"
                           y3="0.61436"
                           yFract="0.06848869"
                           z3="5.8481"
                           zFract="0.24925429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10022"
                           xFract="0.81824429"
                           y3="2.84685"
                           yFract="0.31736609"
                           z3="5.97095"
                           zFract="0.24762899"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42225"
                           xFract="0.64599201"
                           y3="1.28714"
                           yFract="0.14349003"
                           z3="7.84431"
                           zFract="0.34628935"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69937"
                           xFract="0.64441369"
                           y3="3.53868"
                           yFract="0.39449112"
                           z3="8.0177"
                           zFract="0.34701915"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99017"
                           xFract="0.89351133"
                           y3="1.29988"
                           yFract="0.14491028"
                           z3="8.03201"
                           zFract="0.34770828"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29113"
                           xFract="0.89514321"
                           y3="3.53511"
                           yFract="0.39409313"
                           z3="8.13221"
                           zFract="0.34494566"/>
                     <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="8.81214"
                           xFract="0.56864326"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.99457"
                           zFract="0.24869734"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11099"
                           xFract="0.56970911"
                           y3="7.3412"
                           yFract="0.81839505"
                           z3="6.13887"
                           zFract="0.24800921"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4003"
                           xFract="0.81823568"
                           y3="5.11009"
                           yFract="0.56967149"
                           z3="6.13466"
                           zFract="0.24781659"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68863"
                           xFract="0.81870222"
                           y3="7.34432"
                           yFract="0.81874287"
                           z3="6.32915"
                           zFract="0.24953781"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98854"
                           xFract="0.64453995"
                           y3="5.7805"
                           yFract="0.64440862"
                           z3="8.16565"
                           zFract="0.34653093"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26051"
                           xFract="0.64449514"
                           y3="7.99546"
                           yFract="0.89133178"
                           z3="8.34413"
                           zFract="0.34757668"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54462"
                           xFract="0.89209146"
                           y3="5.77205"
                           yFract="0.64346662"
                           z3="8.3305"
                           zFract="0.34694205"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86069"
                           xFract="0.89379178"
                           y3="8.03235"
                           yFract="0.89544427"
                           z3="8.48616"
                           zFract="0.34670887"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.83954"
                           xFract="0.32959882"
                           y3="2.48893"
                           yFract="0.27746526"
                           z3="9.78844"
                           zFract="0.4433996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06287"
                           xFract="0.06869348"
                           y3="0.61314"
                           yFract="0.06835269"
                           z3="5.37712"
                           zFract="0.24943807"/>
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                           x3="2.36929"
                           xFract="0.07078429"
                           y3="2.84961"
                           yFract="0.31767377"
                           z3="5.52257"
                           zFract="0.24879114"/>
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                           x3="3.65675"
                           xFract="0.31822854"
                           y3="0.63477"
                           yFract="0.07076399"
                           z3="5.52713"
                           zFract="0.24899018"/>
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                           x3="4.93931"
                           xFract="0.31882314"
                           y3="2.85665"
                           yFract="0.31845859"
                           z3="5.68688"
                           zFract="0.2491107"/>
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                           x3="2.21727"
                           xFract="0.14302331"
                           y3="1.28411"
                           yFract="0.14315225"
                           z3="7.55648"
                           zFract="0.34774237"/>
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                           xFract="0.14244439"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.75504"
                           zFract="0.34967775"/>
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                           x3="4.79229"
                           xFract="0.39275772"
                           y3="1.26932"
                           yFract="0.14150346"
                           z3="7.77335"
                           zFract="0.35056215"/>
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                           x3="6.12195"
                           xFract="0.39492263"
                           y3="3.54491"
                           yFract="0.39518564"
                           z3="7.91144"
                           zFract="0.3494358"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0690395"
                           y3="5.08312"
                           yFract="0.56666488"
                           z3="5.68597"
                           zFract="0.24911488"/>
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                           y3="7.34461"
                           yFract="0.81877519"
                           z3="5.84385"
                           zFract="0.2490485"/>
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                           xFract="0.31918791"
                           y3="5.08615"
                           yFract="0.56700267"
                           z3="5.84788"
                           zFract="0.24927166"/>
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                           x3="7.50154"
                           xFract="0.31742342"
                           y3="7.3420"
                           yFract="0.81848423"
                           z3="5.97279"
                           zFract="0.24770687"/>
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                           xFract="0.14392994"
                           y3="5.78659"
                           yFract="0.64508753"
                           z3="7.83814"
                           zFract="0.3460123"/>
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                           xFract="0.14480434"
                           y3="8.01492"
                           yFract="0.89350118"
                           z3="8.04092"
                           zFract="0.34813185"/>
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                           x3="7.40054"
                           xFract="0.39449986"
                           y3="5.7782"
                           yFract="0.64415222"
                           z3="8.01223"
                           zFract="0.34676878"/>
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                           xFract="0.39436886"
                           y3="8.02091"
                           yFract="0.89416894"
                           z3="8.13721"
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                           xFract="0.66843382"
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                           zFract="0.05000415"/>
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                           yFract="0.41843362"
                           z3="1.74864"
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                           zFract="0.05000394"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.06902"
                           xFract="0.06918857"
                           y3="0.61493"
                           yFract="0.06855223"
                           z3="5.33557"
                           zFract="0.24745827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36056"
                           xFract="0.0690869"
                           y3="2.86498"
                           yFract="0.31938722"
                           z3="5.54485"
                           zFract="0.24984115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67213"
                           xFract="0.32041494"
                           y3="0.62217"
                           yFract="0.06935935"
                           z3="5.55962"
                           zFract="0.25049874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93934"
                           xFract="0.31905538"
                           y3="2.85252"
                           yFract="0.31799818"
                           z3="5.70314"
                           zFract="0.24988417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17867"
                           xFract="0.14025219"
                           y3="1.26682"
                           yFract="0.14122476"
                           z3="7.50881"
                           zFract="0.34563501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49464"
                           xFract="0.14020971"
                           y3="3.55833"
                           yFract="0.39668169"
                           z3="7.75509"
                           zFract="0.34962269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81526"
                           xFract="0.39779686"
                           y3="1.21856"
                           yFract="0.13584475"
                           z3="7.75863"
                           zFract="0.34988661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13086"
                           xFract="0.3953952"
                           y3="3.55191"
                           yFract="0.39596599"
                           z3="7.9546"
                           zFract="0.35143338"/>
                     <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="3.64823"
                           xFract="0.07083405"
                           y3="5.0750"
                           yFract="0.56575967"
                           z3="5.68947"
                           zFract="0.24925336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93198"
                           xFract="0.06926301"
                           y3="7.33795"
                           yFract="0.81803274"
                           z3="5.81279"
                           zFract="0.24758419"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22001"
                           xFract="0.32015864"
                           y3="5.06195"
                           yFract="0.56430486"
                           z3="5.85178"
                           zFract="0.2495071"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52653"
                           xFract="0.31921879"
                           y3="7.35317"
                           yFract="0.81972946"
                           z3="5.98275"
                           zFract="0.24808572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7978"
                           xFract="0.14012844"
                           y3="5.82824"
                           yFract="0.64973066"
                           z3="7.85046"
                           zFract="0.34656806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08689"
                           xFract="0.14349608"
                           y3="8.01155"
                           yFract="0.89312549"
                           z3="8.01942"
                           zFract="0.3471684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40158"
                           xFract="0.3945021"
                           y3="5.77997"
                           yFract="0.64434954"
                           z3="8.00936"
                           zFract="0.34662751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66961"
                           xFract="0.39448459"
                           y3="7.98758"
                           yFract="0.89045332"
                           z3="8.17399"
                           zFract="0.34704388"/>
                     <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="6.21265"
                           xFract="0.56528009"
                           y3="0.63501"
                           yFract="0.07079075"
                           z3="5.70302"
                           zFract="0.24990784"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49112"
                           xFract="0.56503341"
                           y3="2.86492"
                           yFract="0.31938053"
                           z3="5.85202"
                           zFract="0.2495199"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8145"
                           xFract="0.81741088"
                           y3="0.62377"
                           yFract="0.06953772"
                           z3="5.80755"
                           zFract="0.24734749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12581"
                           xFract="0.81965396"
                           y3="2.86601"
                           yFract="0.31950204"
                           z3="5.98141"
                           zFract="0.24801633"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46058"
                           xFract="0.65097382"
                           y3="1.26415"
                           yFract="0.14092711"
                           z3="7.84198"
                           zFract="0.34610728"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70699"
                           xFract="0.64499645"
                           y3="3.54145"
                           yFract="0.39479992"
                           z3="8.00461"
                           zFract="0.34637535"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98775"
                           xFract="0.89377329"
                           y3="1.29095"
                           yFract="0.14391477"
                           z3="8.0232"
                           zFract="0.34731479"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25498"
                           xFract="0.89168599"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="8.18156"
                           zFract="0.34737792"/>
                     <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"
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                  <formula concise="ClCu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           zFract="0.24937506"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06462"
                           xFract="0.06884099"
                           y3="0.61353"
                           yFract="0.06839616"
                           z3="5.35243"
                           zFract="0.24826825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36561"
                           xFract="0.06993656"
                           y3="2.85847"
                           yFract="0.31866149"
                           z3="5.53655"
                           zFract="0.24944611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66436"
                           xFract="0.31935232"
                           y3="0.62778"
                           yFract="0.06998475"
                           z3="5.54474"
                           zFract="0.2498102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93749"
                           xFract="0.31879159"
                           y3="2.85405"
                           yFract="0.31816874"
                           z3="5.70013"
                           zFract="0.24974503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19424"
                           xFract="0.14138798"
                           y3="1.27347"
                           yFract="0.1419661"
                           z3="7.52678"
                           zFract="0.34642625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49467"
                           xFract="0.14102559"
                           y3="3.54369"
                           yFract="0.39504963"
                           z3="7.75363"
                           zFract="0.34957821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80688"
                           xFract="0.39603945"
                           y3="1.23562"
                           yFract="0.13774659"
                           z3="7.7590"
                           zFract="0.34989974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12782"
                           xFract="0.39521795"
                           y3="3.54981"
                           yFract="0.39573189"
                           z3="7.93449"
                           zFract="0.35049748"/>
                     <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="3.64213"
                           xFract="0.06997062"
                           y3="5.07993"
                           yFract="0.56630926"
                           z3="5.69065"
                           zFract="0.24931836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9301"
                           xFract="0.06888969"
                           y3="7.3414"
                           yFract="0.81841734"
                           z3="5.82515"
                           zFract="0.24816663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22119"
                           xFract="0.31952859"
                           y3="5.07535"
                           yFract="0.56579869"
                           z3="5.85316"
                           zFract="0.24954638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51347"
                           xFract="0.31833507"
                           y3="7.34635"
                           yFract="0.81896917"
                           z3="5.98055"
                           zFract="0.24803106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8051"
                           xFract="0.1418603"
                           y3="5.80976"
                           yFract="0.64767052"
                           z3="7.84545"
                           zFract="0.34634164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09317"
                           xFract="0.14398152"
                           y3="8.01374"
                           yFract="0.89336963"
                           z3="8.02519"
                           zFract="0.34741868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40023"
                           xFract="0.39432773"
                           y3="5.78076"
                           yFract="0.64443761"
                           z3="8.00991"
                           zFract="0.34665602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67515"
                           xFract="0.39438983"
                           y3="7.99893"
                           yFract="0.89171862"
                           z3="8.16195"
                           zFract="0.34644126"/>
                     <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="6.21714"
                           xFract="0.56619668"
                           y3="0.62632"
                           yFract="0.06982199"
                           z3="5.69719"
                           zFract="0.24963452"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50276"
                           xFract="0.56631796"
                           y3="2.86205"
                           yFract="0.31906058"
                           z3="5.85138"
                           zFract="0.24946093"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81891"
                           xFract="0.81811816"
                           y3="0.61871"
                           yFract="0.06897363"
                           z3="5.82388"
                           zFract="0.24811317"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11338"
                           xFract="0.81896608"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.98017"
                           zFract="0.24800918"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44581"
                           xFract="0.64912127"
                           y3="1.2718"
                           yFract="0.14177993"
                           z3="7.84189"
                           zFract="0.34613288"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70587"
                           xFract="0.64500203"
                           y3="3.5394"
                           yFract="0.39457138"
                           z3="8.0084"
                           zFract="0.3465607"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9889"
                           xFract="0.89378228"
                           y3="1.29279"
                           yFract="0.14411989"
                           z3="8.02356"
                           zFract="0.34732538"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26811"
                           xFract="0.89289522"
                           y3="3.53552"
                           yFract="0.39413884"
                           z3="8.1662"
                           zFract="0.34661401"/>
                     <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="8.81192"
                           xFract="0.56857312"
                           y3="5.10033"
                           yFract="0.56858345"
                           z3="5.9853"
                           zFract="0.24825943"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09764"
                           xFract="0.56830036"
                           y3="7.34333"
                           yFract="0.8186325"
                           z3="6.14386"
                           zFract="0.24827945"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39598"
                           xFract="0.81851056"
                           y3="5.09762"
                           yFract="0.56828134"
                           z3="6.14095"
                           zFract="0.24814645"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68789"
                           xFract="0.81867456"
                           y3="7.34353"
                           yFract="0.8186548"
                           z3="6.29739"
                           zFract="0.2480438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97977"
                           xFract="0.64406481"
                           y3="5.77379"
                           yFract="0.64366059"
                           z3="8.16823"
                           zFract="0.34668909"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27725"
                           xFract="0.64587063"
                           y3="7.99983"
                           yFract="0.89181895"
                           z3="8.32776"
                           zFract="0.34674924"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56635"
                           xFract="0.8937755"
                           y3="5.77955"
                           yFract="0.64430272"
                           z3="8.33071"
                           zFract="0.34687673"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8545"
                           xFract="0.89413856"
                           y3="8.01533"
                           yFract="0.89354688"
                           z3="8.4966"
                           zFract="0.3472474"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.83756"
                           xFract="0.32678135"
                           y3="2.53622"
                           yFract="0.28273714"
                           z3="9.72754"
                           zFract="0.44045492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           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="1.06242"
                           xFract="0.06867275"
                           y3="0.61273"
                           yFract="0.06830698"
                           z3="5.35034"
                           zFract="0.24817739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36717"
                           xFract="0.07006515"
                           y3="2.85887"
                           yFract="0.31870608"
                           z3="5.53865"
                           zFract="0.24953995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66311"
                           xFract="0.31922927"
                           y3="0.62782"
                           yFract="0.06998921"
                           z3="5.54413"
                           zFract="0.24978498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.31857946"
                           y3="2.85364"
                           yFract="0.31812304"
                           z3="5.70568"
                           zFract="0.25001441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19217"
                           xFract="0.14126229"
                           y3="1.27213"
                           yFract="0.14181672"
                           z3="7.52257"
                           zFract="0.34623596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49372"
                           xFract="0.14079382"
                           y3="3.54621"
                           yFract="0.39533056"
                           z3="7.75173"
                           zFract="0.34948716"/>
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                           id="a15"
                           x3="4.80927"
                           xFract="0.39667086"
                           y3="1.22841"
                           yFract="0.13694282"
                           z3="7.75086"
                           zFract="0.34952109"/>
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                           id="a16"
                           x3="6.12902"
                           xFract="0.39526009"
                           y3="3.55114"
                           yFract="0.39588015"
                           z3="7.93322"
                           zFract="0.35043192"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0698827"
                           y3="5.08167"
                           yFract="0.56650324"
                           z3="5.69427"
                           zFract="0.24948588"/>
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                           x3="4.92985"
                           xFract="0.06882943"
                           y3="7.34205"
                           yFract="0.81848981"
                           z3="5.82328"
                           zFract="0.24807809"/>
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                           x3="6.22048"
                           xFract="0.31926504"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.85728"
                           zFract="0.24973683"/>
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                           x3="7.51087"
                           xFract="0.31822035"
                           y3="7.34389"
                           yFract="0.81869493"
                           z3="5.98348"
                           zFract="0.24818082"/>
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                           x3="4.80572"
                           xFract="0.14192023"
                           y3="5.80976"
                           yFract="0.64767052"
                           z3="7.84605"
                           zFract="0.34636814"/>
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                           id="a30"
                           x3="6.09239"
                           xFract="0.14385504"
                           y3="8.01466"
                           yFract="0.89347219"
                           z3="8.02021"
                           zFract="0.34718459"/>
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                           id="a31"
                           x3="7.39905"
                           xFract="0.39409761"
                           y3="5.78285"
                           yFract="0.6446706"
                           z3="8.00896"
                           zFract="0.34661114"/>
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                           x3="8.67195"
                           xFract="0.39433317"
                           y3="7.99438"
                           yFract="0.89121138"
                           z3="8.16759"
                           zFract="0.34672401"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06125"
                           xFract="0.06857354"
                           y3="0.61248"
                           yFract="0.06827911"
                           z3="5.34799"
                           zFract="0.24807038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36571"
                           xFract="0.06985294"
                           y3="2.86015"
                           yFract="0.31884877"
                           z3="5.53892"
                           zFract="0.24955476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66105"
                           xFract="0.31922506"
                           y3="0.62431"
                           yFract="0.06959791"
                           z3="5.5405"
                           zFract="0.24962564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93614"
                           xFract="0.3186572"
                           y3="2.85412"
                           yFract="0.31817655"
                           z3="5.70785"
                           zFract="0.2501128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19345"
                           xFract="0.14140546"
                           y3="1.27178"
                           yFract="0.1417777"
                           z3="7.52094"
                           zFract="0.346156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49309"
                           xFract="0.14081511"
                           y3="3.54473"
                           yFract="0.39516557"
                           z3="7.75292"
                           zFract="0.34954756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.39692342"
                           y3="1.22562"
                           yFract="0.1366318"
                           z3="7.74709"
                           zFract="0.34934508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13093"
                           xFract="0.39545028"
                           y3="3.55104"
                           yFract="0.39586901"
                           z3="7.9297"
                           zFract="0.35026061"/>
                     <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="3.64273"
                           xFract="0.06982593"
                           y3="5.08358"
                           yFract="0.56671616"
                           z3="5.69493"
                           zFract="0.24951234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92778"
                           xFract="0.06862267"
                           y3="7.34217"
                           yFract="0.81850318"
                           z3="5.82268"
                           zFract="0.24805558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21977"
                           xFract="0.31913088"
                           y3="5.08004"
                           yFract="0.56632153"
                           z3="5.85833"
                           zFract="0.24978641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50979"
                           xFract="0.31819203"
                           y3="7.34252"
                           yFract="0.8185422"
                           z3="5.98359"
                           zFract="0.24819141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80612"
                           xFract="0.14197223"
                           y3="5.80952"
                           yFract="0.64764376"
                           z3="7.8473"
                           zFract="0.34642633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0910"
                           xFract="0.14367458"
                           y3="8.01549"
                           yFract="0.89356472"
                           z3="8.01595"
                           zFract="0.34698635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39931"
                           xFract="0.39410719"
                           y3="5.78313"
                           yFract="0.64470181"
                           z3="8.01043"
                           zFract="0.34667923"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6704"
                           xFract="0.39429995"
                           y3="7.99228"
                           yFract="0.89097728"
                           z3="8.17134"
                           zFract="0.3469088"/>
                     <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="6.22455"
                           xFract="0.56709622"
                           y3="0.62302"
                           yFract="0.06945411"
                           z3="5.69404"
                           zFract="0.24947013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50627"
                           xFract="0.56670057"
                           y3="2.86127"
                           yFract="0.31897363"
                           z3="5.85357"
                           zFract="0.24955536"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82232"
                           xFract="0.81873599"
                           y3="0.61352"
                           yFract="0.06839505"
                           z3="5.8240"
                           zFract="0.24811766"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1100"
                           xFract="0.81878152"
                           y3="2.8542"
                           yFract="0.31818547"
                           z3="5.98509"
                           zFract="0.24825519"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44504"
                           xFract="0.64922398"
                           y3="1.26861"
                           yFract="0.14142431"
                           z3="7.83995"
                           zFract="0.34604896"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70952"
                           xFract="0.64545426"
                           y3="3.53761"
                           yFract="0.39437183"
                           z3="8.00703"
                           zFract="0.34648856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98927"
                           xFract="0.89407571"
                           y3="1.28815"
                           yFract="0.14360262"
                           z3="8.01617"
                           zFract="0.34698362"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2670"
                           xFract="0.89276071"
                           y3="3.53601"
                           yFract="0.39419347"
                           z3="8.17606"
                           zFract="0.34708129"/>
                     <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"
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                           zFract="0.15000385"/>
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                  <formula concise="ClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06067"
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                           y3="0.61245"
                           yFract="0.06827577"
                           z3="5.34606"
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                           xFract="0.06958038"
                           y3="2.86142"
                           yFract="0.31899035"
                           z3="5.53857"
                           zFract="0.24954217"/>
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                           y3="0.62044"
                           yFract="0.06916649"
                           z3="5.5367"
                           zFract="0.24945836"/>
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                           xFract="0.31880919"
                           y3="2.85476"
                           yFract="0.3182479"
                           z3="5.70849"
                           zFract="0.25013631"/>
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                           y3="1.27182"
                           yFract="0.14178216"
                           z3="7.52047"
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                           y3="3.54232"
                           yFract="0.3948969"
                           z3="7.75482"
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                           xFract="0.39700472"
                           y3="1.2248"
                           yFract="0.13654038"
                           z3="7.74549"
                           zFract="0.34926994"/>
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                           xFract="0.39564556"
                           y3="3.5505"
                           yFract="0.39580881"
                           z3="7.92623"
                           zFract="0.35009297"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           xFract="0.24343314"
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                           yFract="0.74343384"
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                     <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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0595"
                           xFract="0.06840882"
                           y3="0.6124"
                           yFract="0.06827019"
                           z3="5.34221"
                           zFract="0.24780304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35945"
                           xFract="0.06903569"
                           y3="2.86397"
                           yFract="0.31927462"
                           z3="5.53785"
                           zFract="0.24951599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65541"
                           xFract="0.31932347"
                           y3="0.61272"
                           yFract="0.06830586"
                           z3="5.52911"
                           zFract="0.24912423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94196"
                           xFract="0.31911262"
                           y3="2.85605"
                           yFract="0.3183917"
                           z3="5.70978"
                           zFract="0.25018379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19959"
                           xFract="0.14199287"
                           y3="1.27189"
                           yFract="0.14178996"
                           z3="7.51952"
                           zFract="0.34607115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4919"
                           xFract="0.14110212"
                           y3="3.53749"
                           yFract="0.39435846"
                           z3="7.75862"
                           zFract="0.34983184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81138"
                           xFract="0.39716525"
                           y3="1.22318"
                           yFract="0.13635979"
                           z3="7.74229"
                           zFract="0.34911966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13607"
                           xFract="0.39603654"
                           y3="3.54943"
                           yFract="0.39568952"
                           z3="7.91929"
                           zFract="0.34975764"/>
                     <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="3.64433"
                           xFract="0.06972293"
                           y3="5.08822"
                           yFract="0.56723343"
                           z3="5.69369"
                           zFract="0.24944151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92123"
                           xFract="0.06800063"
                           y3="7.34197"
                           yFract="0.81848089"
                           z3="5.82244"
                           zFract="0.24806349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21809"
                           xFract="0.31893517"
                           y3="5.08064"
                           yFract="0.56638841"
                           z3="5.85793"
                           zFract="0.2497714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50867"
                           xFract="0.31820482"
                           y3="7.34034"
                           yFract="0.81829918"
                           z3="5.9812"
                           zFract="0.2480856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80687"
                           xFract="0.14208804"
                           y3="5.80874"
                           yFract="0.64755681"
                           z3="7.85086"
                           zFract="0.34659332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08715"
                           xFract="0.14319691"
                           y3="8.01739"
                           yFract="0.89377653"
                           z3="8.00662"
                           zFract="0.34655438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40127"
                           xFract="0.39435385"
                           y3="5.7821"
                           yFract="0.64458699"
                           z3="8.01616"
                           zFract="0.34694546"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6683"
                           xFract="0.39424356"
                           y3="7.98964"
                           yFract="0.89068297"
                           z3="8.17836"
                           zFract="0.34725026"/>
                     <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="6.23346"
                           xFract="0.56819295"
                           y3="0.61878"
                           yFract="0.06898143"
                           z3="5.68075"
                           zFract="0.24882488"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50612"
                           xFract="0.56661666"
                           y3="2.86252"
                           yFract="0.31911298"
                           z3="5.85228"
                           zFract="0.24949288"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.8195445"
                           y3="0.60373"
                           yFract="0.06730366"
                           z3="5.8236"
                           zFract="0.24810724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11123"
                           xFract="0.81887432"
                           y3="2.85467"
                           yFract="0.31823786"
                           z3="5.98491"
                           zFract="0.24824237"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43947"
                           xFract="0.64879274"
                           y3="1.26668"
                           yFract="0.14120915"
                           z3="7.83928"
                           zFract="0.34603667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71074"
                           xFract="0.64560717"
                           y3="3.53698"
                           yFract="0.3943016"
                           z3="8.0106"
                           zFract="0.34665442"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98952"
                           xFract="0.89441529"
                           y3="1.28247"
                           yFract="0.14296942"
                           z3="8.00948"
                           zFract="0.34667696"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27063"
                           xFract="0.89327376"
                           y3="3.53309"
                           yFract="0.39386795"
                           z3="8.1842"
                           zFract="0.34745949"/>
                     <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="8.81211"
                           xFract="0.56857316"
                           y3="5.10066"
                           yFract="0.56862024"
                           z3="5.98827"
                           zFract="0.24839836"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0975"
                           xFract="0.56839678"
                           y3="7.34135"
                           yFract="0.81841177"
                           z3="6.15101"
                           zFract="0.24862028"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39821"
                           xFract="0.81867892"
                           y3="5.09847"
                           yFract="0.5683761"
                           z3="6.15436"
                           zFract="0.24877087"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69566"
                           xFract="0.81956391"
                           y3="7.34104"
                           yFract="0.81837721"
                           z3="6.29834"
                           zFract="0.24807033"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98013"
                           xFract="0.64428453"
                           y3="5.77046"
                           yFract="0.64328937"
                           z3="8.18021"
                           zFract="0.34725846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27696"
                           xFract="0.64676497"
                           y3="7.98322"
                           yFract="0.88996727"
                           z3="8.32004"
                           zFract="0.34641382"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55601"
                           xFract="0.89295313"
                           y3="5.77636"
                           yFract="0.6439471"
                           z3="8.3317"
                           zFract="0.34695857"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85672"
                           xFract="0.89448754"
                           y3="8.01291"
                           yFract="0.8932771"
                           z3="8.48315"
                           zFract="0.34661087"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.80582"
                           xFract="0.3186299"
                           y3="2.62776"
                           yFract="0.29294199"
                           z3="9.68805"
                           zFract="0.43853169"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" 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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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.20">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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="1.06015"
                           xFract="0.06846998"
                           y3="0.61243"
                           yFract="0.06827354"
                           z3="5.34434"
                           zFract="0.24790154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36175"
                           xFract="0.06933632"
                           y3="2.86256"
                           yFract="0.31911744"
                           z3="5.53825"
                           zFract="0.24953057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65748"
                           xFract="0.31928645"
                           y3="0.61699"
                           yFract="0.06878188"
                           z3="5.5333"
                           zFract="0.24930868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93981"
                           xFract="0.31894421"
                           y3="2.85534"
                           yFract="0.31831255"
                           z3="5.70907"
                           zFract="0.2501577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19733"
                           xFract="0.14177663"
                           y3="1.27185"
                           yFract="0.1417855"
                           z3="7.52004"
                           zFract="0.34610225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49234"
                           xFract="0.14099694"
                           y3="3.54015"
                           yFract="0.39465499"
                           z3="7.75652"
                           zFract="0.34972711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81098"
                           xFract="0.39707661"
                           y3="1.22408"
                           yFract="0.13646012"
                           z3="7.74406"
                           zFract="0.34920277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13418"
                           xFract="0.39582108"
                           y3="3.55002"
                           yFract="0.3957553"
                           z3="7.92312"
                           zFract="0.34994269"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64374"
                           xFract="0.06976086"
                           y3="5.08651"
                           yFract="0.5670428"
                           z3="5.69415"
                           zFract="0.24946775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92364"
                           xFract="0.0682297"
                           y3="7.34204"
                           yFract="0.81848869"
                           z3="5.82253"
                           zFract="0.24806067"/>
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                           id="a27"
                           x3="6.21871"
                           xFract="0.31900731"
                           y3="5.08042"
                           yFract="0.56636389"
                           z3="5.85808"
                           zFract="0.24977705"/>
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                           id="a28"
                           x3="7.50908"
                           xFract="0.31820003"
                           y3="7.34114"
                           yFract="0.81838836"
                           z3="5.98208"
                           zFract="0.24812457"/>
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                           id="a29"
                           x3="4.80659"
                           xFract="0.14204487"
                           y3="5.80903"
                           yFract="0.64758914"
                           z3="7.84955"
                           zFract="0.34653187"/>
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                           id="a30"
                           x3="6.08857"
                           xFract="0.14337305"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.01006"
                           zFract="0.34671365"/>
                     <atom elementType="Cu"
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                           x3="7.40055"
                           xFract="0.39426315"
                           y3="5.78248"
                           yFract="0.64462935"
                           z3="8.01405"
                           zFract="0.34684742"/>
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                           id="a32"
                           x3="8.66907"
                           xFract="0.39426413"
                           y3="7.99061"
                           yFract="0.8907911"
                           z3="8.17578"
                           zFract="0.34712477"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" 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 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.06415"
                           xFract="0.06873336"
                           y3="0.61465"
                           yFract="0.06852102"
                           z3="5.34382"
                           zFract="0.24786177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36541"
                           xFract="0.06966123"
                           y3="2.86308"
                           yFract="0.31917541"
                           z3="5.5383"
                           zFract="0.2495215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65809"
                           xFract="0.31943427"
                           y3="0.61539"
                           yFract="0.06860352"
                           z3="5.5323"
                           zFract="0.24926245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93701"
                           xFract="0.31900841"
                           y3="2.84931"
                           yFract="0.31764033"
                           z3="5.69878"
                           zFract="0.24969068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2034"
                           xFract="0.14259828"
                           y3="1.26762"
                           yFract="0.14131394"
                           z3="7.51683"
                           zFract="0.34594045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48946"
                           xFract="0.14101619"
                           y3="3.53479"
                           yFract="0.39405746"
                           z3="7.7590"
                           zFract="0.3498613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81272"
                           xFract="0.39733587"
                           y3="1.22244"
                           yFract="0.13627729"
                           z3="7.73597"
                           zFract="0.34881905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14581"
                           xFract="0.39697972"
                           y3="3.5494"
                           yFract="0.39568618"
                           z3="7.90722"
                           zFract="0.34916049"/>
                     <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="3.6424"
                           xFract="0.06999894"
                           y3="5.07989"
                           yFract="0.5663048"
                           z3="5.69516"
                           zFract="0.2495303"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92795"
                           xFract="0.06902727"
                           y3="7.33518"
                           yFract="0.81772394"
                           z3="5.82122"
                           zFract="0.24799792"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22134"
                           xFract="0.31916936"
                           y3="5.08208"
                           yFract="0.56654894"
                           z3="5.85232"
                           zFract="0.24949511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50847"
                           xFract="0.31829933"
                           y3="7.33829"
                           yFract="0.81807064"
                           z3="5.97948"
                           zFract="0.2480085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80549"
                           xFract="0.14195409"
                           y3="5.80875"
                           yFract="0.64755792"
                           z3="7.84917"
                           zFract="0.3465176"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09078"
                           xFract="0.14366831"
                           y3="8.01522"
                           yFract="0.89353462"
                           z3="8.00645"
                           zFract="0.34653952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40291"
                           xFract="0.39460179"
                           y3="5.78049"
                           yFract="0.64440751"
                           z3="8.01841"
                           zFract="0.34704951"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67116"
                           xFract="0.39416351"
                           y3="7.99606"
                           yFract="0.89139867"
                           z3="8.17374"
                           zFract="0.34701346"/>
                     <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="6.2259"
                           xFract="0.56749216"
                           y3="0.61824"
                           yFract="0.06892123"
                           z3="5.6832"
                           zFract="0.24896311"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51056"
                           xFract="0.56718801"
                           y3="2.85996"
                           yFract="0.31882759"
                           z3="5.8492"
                           zFract="0.24933912"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8227"
                           xFract="0.81878827"
                           y3="0.61324"
                           yFract="0.06836383"
                           z3="5.82103"
                           zFract="0.247977"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1115"
                           xFract="0.81881989"
                           y3="2.85612"
                           yFract="0.31839951"
                           z3="5.98212"
                           zFract="0.24810762"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43753"
                           xFract="0.64878346"
                           y3="1.26347"
                           yFract="0.1408513"
                           z3="7.8341"
                           zFract="0.34580339"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71122"
                           xFract="0.64586292"
                           y3="3.53321"
                           yFract="0.39388132"
                           z3="8.01443"
                           zFract="0.34683991"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98947"
                           xFract="0.89422165"
                           y3="1.28587"
                           yFract="0.14334845"
                           z3="8.00956"
                           zFract="0.34667519"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27028"
                           xFract="0.89358366"
                           y3="3.5269"
                           yFract="0.39317789"
                           z3="8.18307"
                           zFract="0.34741756"/>
                     <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="8.81311"
                           xFract="0.56868371"
                           y3="5.10041"
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                           z3="5.99243"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06371"
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                           y3="0.61405"
                           yFract="0.06845413"
                           z3="5.34533"
                           zFract="0.24793524"/>
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                           xFract="0.06992303"
                           y3="2.86129"
                           yFract="0.31897586"
                           z3="5.53871"
                           zFract="0.24953897"/>
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                           x3="3.65873"
                           xFract="0.31938563"
                           y3="0.61738"
                           yFract="0.06882536"
                           z3="5.53249"
                           zFract="0.24926624"/>
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                           x3="4.93632"
                           xFract="0.31893171"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.69657"
                           zFract="0.24958817"/>
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                           y3="1.26535"
                           yFract="0.14106089"
                           z3="7.51654"
                           zFract="0.34593813"/>
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                           xFract="0.14107668"
                           y3="3.53525"
                           yFract="0.39410874"
                           z3="7.75732"
                           zFract="0.34977876"/>
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                           x3="4.81496"
                           xFract="0.39722421"
                           y3="1.22835"
                           yFract="0.13693614"
                           z3="7.73725"
                           zFract="0.34886306"/>
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                           xFract="0.39710598"
                           y3="3.54737"
                           yFract="0.39545988"
                           z3="7.90394"
                           zFract="0.34900882"/>
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                           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"
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                           x3="7.77327"
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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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                           z3="3.80624"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                     <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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.06355"
                           xFract="0.06872146"
                           y3="0.61382"
                           yFract="0.06842849"
                           z3="5.34591"
                           zFract="0.24796343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36774"
                           xFract="0.07002418"
                           y3="2.8606"
                           yFract="0.31889894"
                           z3="5.53887"
                           zFract="0.24954579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65897"
                           xFract="0.31936551"
                           y3="0.61816"
                           yFract="0.06891231"
                           z3="5.53257"
                           zFract="0.24926801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.31890269"
                           y3="2.84956"
                           yFract="0.3176682"
                           z3="5.69572"
                           zFract="0.24954873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19977"
                           xFract="0.14242231"
                           y3="1.26447"
                           yFract="0.14096278"
                           z3="7.51643"
                           zFract="0.34593733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49069"
                           xFract="0.14109955"
                           y3="3.53543"
                           yFract="0.39412881"
                           z3="7.75667"
                           zFract="0.34974683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81584"
                           xFract="0.39718156"
                           y3="1.23065"
                           yFract="0.13719254"
                           z3="7.73775"
                           zFract="0.34888026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1460"
                           xFract="0.39715412"
                           y3="3.54659"
                           yFract="0.39537292"
                           z3="7.90267"
                           zFract="0.3489501"/>
                     <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="3.64126"
                           xFract="0.07011642"
                           y3="5.07579"
                           yFract="0.56584774"
                           z3="5.69786"
                           zFract="0.24966774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92754"
                           xFract="0.06887269"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="5.82213"
                           zFract="0.24803855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22207"
                           xFract="0.31937986"
                           y3="5.07956"
                           yFract="0.56626802"
                           z3="5.85071"
                           zFract="0.2494213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51103"
                           xFract="0.31851625"
                           y3="7.33884"
                           yFract="0.81813196"
                           z3="5.98192"
                           zFract="0.24811524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80729"
                           xFract="0.14216585"
                           y3="5.80807"
                           yFract="0.64748212"
                           z3="7.84481"
                           zFract="0.34630797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09223"
                           xFract="0.14391398"
                           y3="8.01332"
                           yFract="0.89332281"
                           z3="8.00897"
                           zFract="0.34665732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40268"
                           xFract="0.39444795"
                           y3="5.78286"
                           yFract="0.64467171"
                           z3="8.01647"
                           zFract="0.34695474"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67158"
                           xFract="0.39432683"
                           y3="7.99385"
                           yFract="0.8911523"
                           z3="8.16963"
                           zFract="0.34682215"/>
                     <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="6.2228"
                           xFract="0.56730189"
                           y3="0.61627"
                           yFract="0.06870162"
                           z3="5.68748"
                           zFract="0.24917715"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51082"
                           xFract="0.56721369"
                           y3="2.85995"
                           yFract="0.31882648"
                           z3="5.84714"
                           zFract="0.24924126"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82326"
                           xFract="0.81890904"
                           y3="0.61204"
                           yFract="0.06823006"
                           z3="5.8208"
                           zFract="0.24796654"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11264"
                           xFract="0.81893842"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.98292"
                           zFract="0.2481423"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43911"
                           xFract="0.64902837"
                           y3="1.26181"
                           yFract="0.14066625"
                           z3="7.83185"
                           zFract="0.34569552"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71248"
                           xFract="0.6462335"
                           y3="3.52873"
                           yFract="0.39338189"
                           z3="8.01401"
                           zFract="0.34682396"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98944"
                           xFract="0.89425485"
                           y3="1.28522"
                           yFract="0.14327599"
                           z3="8.0107"
                           zFract="0.34673012"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26816"
                           xFract="0.89343593"
                           y3="3.52587"
                           yFract="0.39306306"
                           z3="8.17778"
                           zFract="0.34717598"/>
                     <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="8.81159"
                           xFract="0.56864062"
                           y3="5.09854"
                           yFract="0.5683839"
                           z3="5.99346"
                           zFract="0.24864811"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09703"
                           xFract="0.56870452"
                           y3="7.33499"
                           yFract="0.81770276"
                           z3="6.15056"
                           zFract="0.24861104"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3937"
                           xFract="0.81830238"
                           y3="5.0974"
                           yFract="0.56825681"
                           z3="6.15326"
                           zFract="0.24873381"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68645"
                           xFract="0.81903958"
                           y3="7.33445"
                           yFract="0.81764256"
                           z3="6.29877"
                           zFract="0.24812818"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97808"
                           xFract="0.64437402"
                           y3="5.76528"
                           yFract="0.6427119"
                           z3="8.18606"
                           zFract="0.34754885"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27285"
                           xFract="0.64601617"
                           y3="7.98955"
                           yFract="0.89067294"
                           z3="8.32405"
                           zFract="0.34660418"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55741"
                           xFract="0.89341665"
                           y3="5.77045"
                           yFract="0.64328825"
                           z3="8.33399"
                           zFract="0.34707237"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85021"
                           xFract="0.89407983"
                           y3="8.00892"
                           yFract="0.8928323"
                           z3="8.48602"
                           zFract="0.34677164"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.75949"
                           xFract="0.31099505"
                           y3="2.6846"
                           yFract="0.2992785"
                           z3="9.68096"
                           zFract="0.43823616"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06321"
                           xFract="0.06871413"
                           y3="0.61336"
                           yFract="0.06837721"
                           z3="5.34708"
                           zFract="0.24802035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36904"
                           xFract="0.07022703"
                           y3="2.85921"
                           yFract="0.31874398"
                           z3="5.53919"
                           zFract="0.24955945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65946"
                           xFract="0.3193268"
                           y3="0.61971"
                           yFract="0.06908511"
                           z3="5.53272"
                           zFract="0.24927108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93552"
                           xFract="0.31884272"
                           y3="2.8497"
                           yFract="0.31768381"
                           z3="5.6940"
                           zFract="0.24946895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19774"
                           xFract="0.14232382"
                           y3="1.26271"
                           yFract="0.14076658"
                           z3="7.51621"
                           zFract="0.34593575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49138"
                           xFract="0.1411457"
                           y3="3.5358"
                           yFract="0.39417006"
                           z3="7.75537"
                           zFract="0.34968292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81758"
                           xFract="0.39709542"
                           y3="1.23523"
                           yFract="0.13770312"
                           z3="7.73875"
                           zFract="0.34891474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14611"
                           xFract="0.3972525"
                           y3="3.54501"
                           yFract="0.39519678"
                           z3="7.90013"
                           zFract="0.34883266"/>
                     <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="3.64061"
                           xFract="0.0701802"
                           y3="5.07351"
                           yFract="0.56559356"
                           z3="5.69936"
                           zFract="0.24974414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92732"
                           xFract="0.06878701"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="5.82264"
                           zFract="0.2480613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22247"
                           xFract="0.31949627"
                           y3="5.07816"
                           yFract="0.56611194"
                           z3="5.8498"
                           zFract="0.24937958"/>
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                           id="a28"
                           x3="7.51246"
                           xFract="0.31863782"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.98328"
                           zFract="0.24817474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8083"
                           xFract="0.14228458"
                           y3="5.80769"
                           yFract="0.64743976"
                           z3="7.84237"
                           zFract="0.34619064"/>
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                           id="a30"
                           x3="6.09305"
                           xFract="0.14405267"
                           y3="8.01225"
                           yFract="0.89320353"
                           z3="8.01038"
                           zFract="0.34672323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40255"
                           xFract="0.39436152"
                           y3="5.78419"
                           yFract="0.64481998"
                           z3="8.01539"
                           zFract="0.34690197"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67181"
                           xFract="0.39441737"
                           y3="7.99262"
                           yFract="0.89101518"
                           z3="8.16733"
                           zFract="0.3467151"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22106"
                           xFract="0.56719534"
                           y3="0.61516"
                           yFract="0.06857788"
                           z3="5.68987"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.06229"
                           xFract="0.06870017"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.34635"
                           zFract="0.24799084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36687"
                           xFract="0.07007946"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.53849"
                           zFract="0.24953458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65991"
                           xFract="0.31940473"
                           y3="0.61909"
                           yFract="0.06901599"
                           z3="5.53388"
                           zFract="0.24932551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93786"
                           xFract="0.31904115"
                           y3="2.8502"
                           yFract="0.31773955"
                           z3="5.69423"
                           zFract="0.24947221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1978"
                           xFract="0.14235294"
                           y3="1.26229"
                           yFract="0.14071976"
                           z3="7.51795"
                           zFract="0.34601832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48921"
                           xFract="0.14085431"
                           y3="3.53727"
                           yFract="0.39433393"
                           z3="7.75367"
                           zFract="0.34960658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8165"
                           xFract="0.39685775"
                           y3="1.23763"
                           yFract="0.13797067"
                           z3="7.74227"
                           zFract="0.34907981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14587"
                           xFract="0.39722985"
                           y3="3.5450"
                           yFract="0.39519567"
                           z3="7.90189"
                           zFract="0.34891635"/>
                     <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="3.6410"
                           xFract="0.07004465"
                           y3="5.07663"
                           yFract="0.56594138"
                           z3="5.69655"
                           zFract="0.24960532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92607"
                           xFract="0.06866395"
                           y3="7.33845"
                           yFract="0.81808848"
                           z3="5.82233"
                           zFract="0.24805022"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2217"
                           xFract="0.31936242"
                           y3="5.07923"
                           yFract="0.56623123"
                           z3="5.84903"
                           zFract="0.2493437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51176"
                           xFract="0.31854072"
                           y3="7.33967"
                           yFract="0.81822448"
                           z3="5.98112"
                           zFract="0.24807403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8091"
                           xFract="0.14233414"
                           y3="5.80819"
                           yFract="0.6474955"
                           z3="7.84017"
                           zFract="0.34608377"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09114"
                           xFract="0.14391079"
                           y3="8.01148"
                           yFract="0.89311769"
                           z3="8.01281"
                           zFract="0.3468446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40274"
                           xFract="0.39450706"
                           y3="5.7819"
                           yFract="0.64456469"
                           z3="8.01373"
                           zFract="0.34682698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67465"
                           xFract="0.3945564"
                           y3="7.99506"
                           yFract="0.89128719"
                           z3="8.16755"
                           zFract="0.3467132"/>
                     <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="6.22191"
                           xFract="0.56725418"
                           y3="0.61558"
                           yFract="0.0686247"
                           z3="5.6897"
                           zFract="0.24928554"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5104"
                           xFract="0.56730359"
                           y3="2.8576"
                           yFract="0.3185645"
                           z3="5.84567"
                           zFract="0.24917709"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82339"
                           xFract="0.81906987"
                           y3="0.60937"
                           yFract="0.06793241"
                           z3="5.82021"
                           zFract="0.2479428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11368"
                           xFract="0.81913669"
                           y3="2.85421"
                           yFract="0.31818658"
                           z3="5.98193"
                           zFract="0.24809556"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44101"
                           xFract="0.64924147"
                           y3="1.26128"
                           yFract="0.14060716"
                           z3="7.83138"
                           zFract="0.34566876"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71133"
                           xFract="0.64624839"
                           y3="3.52646"
                           yFract="0.39312883"
                           z3="8.01311"
                           zFract="0.34678863"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9889"
                           xFract="0.89439368"
                           y3="1.28178"
                           yFract="0.1428925"
                           z3="8.01273"
                           zFract="0.34683313"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2674"
                           xFract="0.893413"
                           y3="3.52496"
                           yFract="0.39296162"
                           z3="8.1724"
                           zFract="0.34692602"/>
                     <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="8.81053"
                           xFract="0.56866921"
                           y3="5.09618"
                           yFract="0.56812081"
                           z3="5.99344"
                           zFract="0.24865417"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09752"
                           xFract="0.56885629"
                           y3="7.33311"
                           yFract="0.81749318"
                           z3="6.1495"
                           zFract="0.24856279"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39456"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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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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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06184"
                           xFract="0.06869388"
                           y3="0.61134"
                           yFract="0.06815202"
                           z3="5.3463"
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                           xFract="0.07006091"
                           y3="2.85731"
                           yFract="0.31853217"
                           z3="5.53826"
                           zFract="0.24952688"/>
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                           x3="3.66021"
                           xFract="0.31942929"
                           y3="0.61917"
                           yFract="0.06902491"
                           z3="5.5344"
                           zFract="0.24934903"/>
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                           xFract="0.31911289"
                           y3="2.85044"
                           yFract="0.3177663"
                           z3="5.69395"
                           zFract="0.24945607"/>
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                           y3="1.26174"
                           yFract="0.14065844"
                           z3="7.51864"
                           zFract="0.34605296"/>
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                           xFract="0.14074101"
                           y3="3.53797"
                           yFract="0.39441197"
                           z3="7.75267"
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                           y3="1.23962"
                           yFract="0.13819251"
                           z3="7.74396"
                           zFract="0.34915643"/>
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                           xFract="0.39724155"
                           y3="3.54465"
                           yFract="0.39515665"
                           z3="7.90208"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           z3="5.69569"
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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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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="1.06092"
                           xFract="0.06867936"
                           y3="0.6100"
                           yFract="0.06800264"
                           z3="5.34619"
                           zFract="0.2479906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36496"
                           xFract="0.07002366"
                           y3="2.85577"
                           yFract="0.31836049"
                           z3="5.5378"
                           zFract="0.24951143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6608"
                           xFract="0.31947799"
                           y3="0.61932"
                           yFract="0.06904163"
                           z3="5.53544"
                           zFract="0.24939611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94048"
                           xFract="0.31925387"
                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.6934"
                           zFract="0.2494243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19656"
                           xFract="0.14232526"
                           y3="1.26063"
                           yFract="0.1405347"
                           z3="7.52002"
                           zFract="0.34612227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48691"
                           xFract="0.14051592"
                           y3="3.53936"
                           yFract="0.39456692"
                           z3="7.75067"
                           zFract="0.34946827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81625"
                           xFract="0.39650095"
                           y3="1.24362"
                           yFract="0.13863843"
                           z3="7.74736"
                           zFract="0.34931052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14563"
                           xFract="0.39726441"
                           y3="3.54396"
                           yFract="0.39507973"
                           z3="7.90247"
                           zFract="0.34894613"/>
                     <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="3.64108"
                           xFract="0.06991522"
                           y3="5.0791"
                           yFract="0.56621673"
                           z3="5.69397"
                           zFract="0.24947932"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92434"
                           xFract="0.06845285"
                           y3="7.33924"
                           yFract="0.81817655"
                           z3="5.82226"
                           zFract="0.24805059"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22099"
                           xFract="0.31926936"
                           y3="5.07967"
                           yFract="0.56628028"
                           z3="5.84746"
                           zFract="0.24927099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51178"
                           xFract="0.3184949"
                           y3="7.34053"
                           yFract="0.81832036"
                           z3="5.97928"
                           zFract="0.24798578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81076"
                           xFract="0.14247351"
                           y3="5.80857"
                           yFract="0.64753786"
                           z3="7.83581"
                           zFract="0.34587277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08926"
                           xFract="0.14382069"
                           y3="8.00983"
                           yFract="0.89293375"
                           z3="8.01679"
                           zFract="0.34704043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4029"
                           xFract="0.39463636"
                           y3="5.77985"
                           yFract="0.64433616"
                           z3="8.01092"
                           zFract="0.34669745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6784"
                           xFract="0.39479173"
                           y3="7.99735"
                           yFract="0.89154248"
                           z3="8.16634"
                           zFract="0.3466415"/>
                     <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="6.22186"
                           xFract="0.5672599"
                           y3="0.61539"
                           yFract="0.06860352"
                           z3="5.69102"
                           zFract="0.24934824"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50979"
                           xFract="0.56740956"
                           y3="2.85463"
                           yFract="0.3182334"
                           z3="5.84454"
                           zFract="0.24913053"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82336"
                           xFract="0.81923135"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.81954"
                           zFract="0.24791624"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11459"
                           xFract="0.81934571"
                           y3="2.85203"
                           yFract="0.31794356"
                           z3="5.98041"
                           zFract="0.24802491"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44286"
                           xFract="0.64942585"
                           y3="1.26118"
                           yFract="0.14059602"
                           z3="7.83157"
                           zFract="0.34567255"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70943"
                           xFract="0.64613858"
                           y3="3.52513"
                           yFract="0.39298057"
                           z3="8.01212"
                           zFract="0.34674966"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98822"
                           xFract="0.89455784"
                           y3="1.27764"
                           yFract="0.14243097"
                           z3="8.01491"
                           zFract="0.3469448"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26717"
                           xFract="0.89343463"
                           y3="3.52417"
                           yFract="0.39287355"
                           z3="8.16743"
                           zFract="0.34669367"/>
                     <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="8.80972"
                           xFract="0.5687203"
                           y3="5.09385"
                           yFract="0.56786106"
                           z3="5.99306"
                           zFract="0.24864248"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09765"
                           xFract="0.56893049"
                           y3="7.3320"
                           yFract="0.81736943"
                           z3="6.14793"
                           zFract="0.24849024"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39584"
                           xFract="0.81869028"
                           y3="5.09414"
                           yFract="0.56789339"
                           z3="6.15167"
                           zFract="0.24865811"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68764"
                           xFract="0.81909964"
                           y3="7.33544"
                           yFract="0.81775293"
                           z3="6.29983"
                           zFract="0.24817307"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98049"
                           xFract="0.64464752"
                           y3="5.76455"
                           yFract="0.64263052"
                           z3="8.18488"
                           zFract="0.34748748"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26916"
                           xFract="0.64543679"
                           y3="7.99356"
                           yFract="0.89111997"
                           z3="8.33048"
                           zFract="0.3469113"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55588"
                           xFract="0.89319656"
                           y3="5.77175"
                           yFract="0.64343317"
                           z3="8.33036"
                           zFract="0.34690346"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85154"
                           xFract="0.89430613"
                           y3="8.00716"
                           yFract="0.89263609"
                           z3="8.48798"
                           zFract="0.34686316"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.72339"
                           xFract="0.30583675"
                           y3="2.71465"
                           yFract="0.30262847"
                           z3="9.68553"
                           zFract="0.43850561"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               </molecule>
               <molecule id="calculation.position.30">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.06152"
                           xFract="0.06868904"
                           y3="0.61087"
                           yFract="0.06809963"
                           z3="5.34626"
                           zFract="0.24799072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36579"
                           xFract="0.07004781"
                           y3="2.85678"
                           yFract="0.31847308"
                           z3="5.5381"
                           zFract="0.24952149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66041"
                           xFract="0.31944584"
                           y3="0.61922"
                           yFract="0.06903048"
                           z3="5.53476"
                           zFract="0.24936534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93935"
                           xFract="0.31916241"
                           y3="2.85061"
                           yFract="0.31778525"
                           z3="5.69376"
                           zFract="0.24944507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1971"
                           xFract="0.14233747"
                           y3="1.26135"
                           yFract="0.14061497"
                           z3="7.51912"
                           zFract="0.34607708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48791"
                           xFract="0.14066312"
                           y3="3.53845"
                           yFract="0.39446548"
                           z3="7.75197"
                           zFract="0.3495282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81636"
                           xFract="0.39665596"
                           y3="1.24102"
                           yFract="0.13834858"
                           z3="7.74515"
                           zFract="0.34921035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14573"
                           xFract="0.39724908"
                           y3="3.54441"
                           yFract="0.3951299"
                           z3="7.90222"
                           zFract="0.3489333"/>
                     <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="3.64104"
                           xFract="0.06997077"
                           y3="5.07803"
                           yFract="0.56609745"
                           z3="5.69509"
                           zFract="0.24953403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92509"
                           xFract="0.06854423"
                           y3="7.3389"
                           yFract="0.81813865"
                           z3="5.82229"
                           zFract="0.24805041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2213"
                           xFract="0.31930987"
                           y3="5.07948"
                           yFract="0.5662591"
                           z3="5.84814"
                           zFract="0.24930248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51177"
                           xFract="0.31851448"
                           y3="7.34016"
                           yFract="0.81827911"
                           z3="5.98008"
                           zFract="0.24802414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81004"
                           xFract="0.14241335"
                           y3="5.8084"
                           yFract="0.64751891"
                           z3="7.8377"
                           zFract="0.34596425"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09008"
                           xFract="0.14385997"
                           y3="8.01055"
                           yFract="0.89301401"
                           z3="8.01506"
                           zFract="0.3469553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40283"
                           xFract="0.39458017"
                           y3="5.78074"
                           yFract="0.64443538"
                           z3="8.01214"
                           zFract="0.34675369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67677"
                           xFract="0.39468914"
                           y3="7.99636"
                           yFract="0.89143211"
                           z3="8.16686"
                           zFract="0.34667238"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22188"
                           xFract="0.56725739"
                           y3="0.61547"
                           yFract="0.06861243"
                           z3="5.69044"
                           zFract="0.2493207"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51006"
                           xFract="0.56736402"
                           y3="2.85592"
                           yFract="0.31837721"
                           z3="5.84503"
                           zFract="0.2491507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82338"
                           xFract="0.81916164"
                           y3="0.6077"
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                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.06255"
                           xFract="0.06888246"
                           y3="0.60918"
                           yFract="0.06791123"
                           z3="5.34749"
                           zFract="0.24804856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36735"
                           xFract="0.07023415"
                           y3="2.85614"
                           yFract="0.31840174"
                           z3="5.53641"
                           zFract="0.24943838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66076"
                           xFract="0.31945691"
                           y3="0.61963"
                           yFract="0.06907619"
                           z3="5.53617"
                           zFract="0.24943013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93769"
                           xFract="0.31896752"
                           y3="2.85123"
                           yFract="0.31785437"
                           z3="5.69586"
                           zFract="0.24954783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19809"
                           xFract="0.14243595"
                           y3="1.2613"
                           yFract="0.14060939"
                           z3="7.52012"
                           zFract="0.34612145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48515"
                           xFract="0.14026361"
                           y3="3.54084"
                           yFract="0.39473191"
                           z3="7.7490"
                           zFract="0.34939214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81535"
                           xFract="0.3965239"
                           y3="1.24164"
                           yFract="0.1384177"
                           z3="7.74806"
                           zFract="0.34934943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14441"
                           xFract="0.39711871"
                           y3="3.54446"
                           yFract="0.39513547"
                           z3="7.90583"
                           zFract="0.34910724"/>
                     <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="3.64083"
                           xFract="0.06993881"
                           y3="5.07824"
                           yFract="0.56612086"
                           z3="5.69167"
                           zFract="0.24937303"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92692"
                           xFract="0.06877388"
                           y3="7.33795"
                           yFract="0.81803274"
                           z3="5.82126"
                           zFract="0.24799815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22176"
                           xFract="0.31929215"
                           y3="5.0806"
                           yFract="0.56638395"
                           z3="5.84668"
                           zFract="0.24923044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51001"
                           xFract="0.31834324"
                           y3="7.34018"
                           yFract="0.81828134"
                           z3="5.98126"
                           zFract="0.24808483"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8094"
                           xFract="0.14239646"
                           y3="5.80759"
                           yFract="0.64742861"
                           z3="7.83711"
                           zFract="0.34593963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09174"
                           xFract="0.14409818"
                           y3="8.00915"
                           yFract="0.89285794"
                           z3="8.01557"
                           zFract="0.34697689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40464"
                           xFract="0.39479401"
                           y3="5.78004"
                           yFract="0.64435734"
                           z3="8.01099"
                           zFract="0.34669542"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67691"
                           xFract="0.39462826"
                           y3="7.9977"
                           yFract="0.8915815"
                           z3="8.1679"
                           zFract="0.34671877"/>
                     <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="6.22208"
                           xFract="0.5672745"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.6909"
                           zFract="0.24934175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51047"
                           xFract="0.56745419"
                           y3="2.85501"
                           yFract="0.31827577"
                           z3="5.84631"
                           zFract="0.24921139"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8230"
                           xFract="0.81908326"
                           y3="0.60845"
                           yFract="0.06782985"
                           z3="5.82002"
                           zFract="0.24793651"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11106"
                           xFract="0.81915553"
                           y3="2.84931"
                           yFract="0.31764033"
                           z3="5.98109"
                           zFract="0.2480717"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44068"
                           xFract="0.64919013"
                           y3="1.26163"
                           yFract="0.14064618"
                           z3="7.83403"
                           zFract="0.34579407"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70966"
                           xFract="0.64612361"
                           y3="3.5258"
                           yFract="0.39305526"
                           z3="8.01107"
                           zFract="0.34669837"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98843"
                           xFract="0.89454871"
                           y3="1.27817"
                           yFract="0.14249006"
                           z3="8.01404"
                           zFract="0.34690228"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26553"
                           xFract="0.89330165"
                           y3="3.52371"
                           yFract="0.39282227"
                           z3="8.1696"
                           zFract="0.34680149"/>
                     <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="8.81162"
                           xFract="0.56888842"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="5.99164"
                           zFract="0.24856958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09847"
                           xFract="0.56895756"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="6.14863"
                           zFract="0.24851931"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39541"
                           xFract="0.8186365"
                           y3="5.09436"
                           yFract="0.56791792"
                           z3="6.14858"
                           zFract="0.24851329"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6861"
                           xFract="0.81889857"
                           y3="7.33638"
                           yFract="0.81785772"
                           z3="6.29911"
                           zFract="0.248142"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97859"
                           xFract="0.64448607"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0635"
                           xFract="0.0689493"
                           y3="0.60963"
                           yFract="0.06796139"
                           z3="5.34829"
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                           xFract="0.07012348"
                           y3="2.85634"
                           yFract="0.31842403"
                           z3="5.53612"
                           zFract="0.24942734"/>
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                           xFract="0.31953811"
                           y3="0.61916"
                           yFract="0.06902379"
                           z3="5.53609"
                           zFract="0.2494255"/>
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                           x3="4.93772"
                           xFract="0.31895987"
                           y3="2.85142"
                           yFract="0.31787555"
                           z3="5.69786"
                           zFract="0.24964173"/>
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                           x3="2.19838"
                           xFract="0.14239346"
                           y3="1.26257"
                           yFract="0.14075097"
                           z3="7.52008"
                           zFract="0.34611661"/>
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                           xFract="0.14004607"
                           y3="3.54192"
                           yFract="0.39485231"
                           z3="7.7489"
                           zFract="0.34939033"/>
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                           x3="4.81506"
                           xFract="0.39651309"
                           y3="1.24133"
                           yFract="0.13838314"
                           z3="7.74939"
                           zFract="0.34941349"/>
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                           xFract="0.39696345"
                           y3="3.54461"
                           yFract="0.39515219"
                           z3="7.90819"
                           zFract="0.34922265"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56617549"
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                           zFract="0.24936259"/>
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                           xFract="0.06873092"
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                           yFract="0.81803943"
                           z3="5.82185"
                           zFract="0.24802705"/>
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                           xFract="0.31944124"
                           y3="5.07936"
                           yFract="0.56624572"
                           z3="5.84751"
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                     <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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.06362"
                           xFract="0.06895757"
                           y3="0.60969"
                           yFract="0.06796808"
                           z3="5.34839"
                           zFract="0.24808706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3662"
                           xFract="0.07011077"
                           y3="2.85636"
                           yFract="0.31842626"
                           z3="5.53608"
                           zFract="0.24942577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6614"
                           xFract="0.31954821"
                           y3="0.6191"
                           yFract="0.06901711"
                           z3="5.53608"
                           zFract="0.24942493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93772"
                           xFract="0.31895876"
                           y3="2.85144"
                           yFract="0.31787778"
                           z3="5.6981"
                           zFract="0.24965301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19842"
                           xFract="0.14238844"
                           y3="1.26273"
                           yFract="0.14076881"
                           z3="7.52007"
                           zFract="0.34611575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48332"
                           xFract="0.14001896"
                           y3="3.54206"
                           yFract="0.39486792"
                           z3="7.74888"
                           zFract="0.34938973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81503"
                           xFract="0.39651241"
                           y3="1.24129"
                           yFract="0.13837868"
                           z3="7.74955"
                           zFract="0.34942119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14271"
                           xFract="0.39694494"
                           y3="3.54463"
                           yFract="0.39515442"
                           z3="7.90847"
                           zFract="0.34923633"/>
                     <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="3.63999"
                           xFract="0.06982707"
                           y3="5.07879"
                           yFract="0.56618218"
                           z3="5.69139"
                           zFract="0.24936133"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92646"
                           xFract="0.06872609"
                           y3="7.33801"
                           yFract="0.81803943"
                           z3="5.82192"
                           zFract="0.2480305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22269"
                           xFract="0.31945923"
                           y3="5.07921"
                           yFract="0.566229"
                           z3="5.84761"
                           zFract="0.24927393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51167"
                           xFract="0.3185509"
                           y3="7.33933"
                           yFract="0.81818658"
                           z3="5.98218"
                           zFract="0.24812483"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80875"
                           xFract="0.14237361"
                           y3="5.80687"
                           yFract="0.64734834"
                           z3="7.83775"
                           zFract="0.34597288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09308"
                           xFract="0.14427047"
                           y3="8.00838"
                           yFract="0.8927721"
                           z3="8.01473"
                           zFract="0.3469347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4054"
                           xFract="0.3948758"
                           y3="5.77989"
                           yFract="0.64434062"
                           z3="8.01095"
                           zFract="0.34669159"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67567"
                           xFract="0.39455393"
                           y3="7.99688"
                           yFract="0.89149008"
                           z3="8.16937"
                           zFract="0.34679303"/>
                     <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="6.22143"
                           xFract="0.56712393"
                           y3="0.61709"
                           yFract="0.06879303"
                           z3="5.69145"
                           zFract="0.24936692"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50808"
                           xFract="0.56713153"
                           y3="2.85666"
                           yFract="0.31845971"
                           z3="5.84819"
                           zFract="0.24930417"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8225"
                           xFract="0.81906381"
                           y3="0.60793"
                           yFract="0.06777188"
                           z3="5.82161"
                           zFract="0.24801379"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1108"
                           xFract="0.81916149"
                           y3="2.84875"
                           yFract="0.3175779"
                           z3="5.9816"
                           zFract="0.24809743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43882"
                           xFract="0.64898813"
                           y3="1.26203"
                           yFract="0.14069077"
                           z3="7.83663"
                           zFract="0.34592136"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70924"
                           xFract="0.64606469"
                           y3="3.52613"
                           yFract="0.39309205"
                           z3="8.01134"
                           zFract="0.34671176"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.89458205"
                           y3="1.27797"
                           yFract="0.14246776"
                           z3="8.01375"
                           zFract="0.34688828"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26409"
                           xFract="0.89313413"
                           y3="3.52422"
                           yFract="0.39287912"
                           z3="8.1695"
                           zFract="0.34680008"/>
                     <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="8.8127"
                           xFract="0.56895616"
                           y3="5.09479"
                           yFract="0.56796585"
                           z3="5.98982"
                           zFract="0.24847955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09775"
                           xFract="0.5688352"
                           y3="7.33389"
                           yFract="0.81758013"
                           z3="6.14931"
                           zFract="0.24855186"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39511"
                           xFract="0.81866414"
                           y3="5.09334"
                           yFract="0.56780421"
                           z3="6.1487"
                           zFract="0.24852152"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68589"
                           xFract="0.81884884"
                           y3="7.33691"
                           yFract="0.8179168"
                           z3="6.29933"
                           zFract="0.24815209"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97872"
                           xFract="0.6444692"
                           y3="5.76468"
                           yFract="0.64264501"
                           z3="8.18002"
                           zFract="0.34726323"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27025"
                           xFract="0.6454633"
                           y3="7.99498"
                           yFract="0.89127827"
                           z3="8.32959"
                           zFract="0.34686382"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55413"
                           xFract="0.8928125"
                           y3="5.77562"
                           yFract="0.6438646"
                           z3="8.32831"
                           zFract="0.34680539"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85093"
                           xFract="0.89427881"
                           y3="8.00659"
                           yFract="0.89257255"
                           z3="8.48891"
                           zFract="0.34690972"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.71186"
                           xFract="0.30470832"
                           y3="2.7149"
                           yFract="0.30265634"
                           z3="9.68742"
                           zFract="0.43862757"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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.35">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06385"
                           xFract="0.06897369"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.34858"
                           zFract="0.24809517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36595"
                           xFract="0.07008382"
                           y3="2.85641"
                           yFract="0.31843184"
                           z3="5.53601"
                           zFract="0.24942311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66154"
                           xFract="0.3195684"
                           y3="0.61898"
                           yFract="0.06900373"
                           z3="5.53606"
                           zFract="0.24942378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93773"
                           xFract="0.31895695"
                           y3="2.85149"
                           yFract="0.31788336"
                           z3="5.69859"
                           zFract="0.249676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19849"
                           xFract="0.14237799"
                           y3="1.26304"
                           yFract="0.14080337"
                           z3="7.52006"
                           zFract="0.34611456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48293"
                           xFract="0.13996683"
                           y3="3.54232"
                           yFract="0.3948969"
                           z3="7.74886"
                           zFract="0.34938947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81496"
                           xFract="0.39650953"
                           y3="1.24122"
                           yFract="0.13837088"
                           z3="7.74987"
                           zFract="0.3494366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14234"
                           xFract="0.39690695"
                           y3="3.54467"
                           yFract="0.39515888"
                           z3="7.90904"
                           zFract="0.34926421"/>
                     <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="3.63981"
                           xFract="0.069803"
                           y3="5.07891"
                           yFract="0.56619555"
                           z3="5.69133"
                           zFract="0.24935882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92637"
                           xFract="0.06871628"
                           y3="7.33803"
                           yFract="0.81804166"
                           z3="5.82206"
                           zFract="0.24803733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22289"
                           xFract="0.31949522"
                           y3="5.07891"
                           yFract="0.56619555"
                           z3="5.84781"
                           zFract="0.24928328"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51203"
                           xFract="0.31859625"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.98238"
                           zFract="0.24813354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8086"
                           xFract="0.142368"
                           y3="5.80671"
                           yFract="0.64733051"
                           z3="7.83789"
                           zFract="0.34598018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09337"
                           xFract="0.14430794"
                           y3="8.00821"
                           yFract="0.89275315"
                           z3="8.01455"
                           zFract="0.34692566"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40556"
                           xFract="0.39489293"
                           y3="5.77986"
                           yFract="0.64433728"
                           z3="8.01094"
                           zFract="0.3466907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6754"
                           xFract="0.39453783"
                           y3="7.9967"
                           yFract="0.89147002"
                           z3="8.16969"
                           zFract="0.3468092"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22128"
                           xFract="0.56709055"
                           y3="0.61743"
                           yFract="0.06883093"
                           z3="5.69156"
                           zFract="0.24937197"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50756"
                           xFract="0.56706127"
                           y3="2.85702"
                           yFract="0.31849984"
                           z3="5.84859"
                           zFract="0.24932393"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82239"
                           xFract="0.81905984"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.82195"
                           zFract="0.24803034"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11075"
                           xFract="0.81916332"
                           y3="2.84863"
                           yFract="0.31756452"
                           z3="5.98171"
                           zFract="0.24810296"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43841"
                           xFract="0.64894405"
                           y3="1.26211"
                           yFract="0.14069969"
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                  <formula concise="ClCu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.61931"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06432"
                           xFract="0.06902523"
                           y3="0.60969"
                           yFract="0.06796808"
                           z3="5.34777"
                           zFract="0.24805581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36561"
                           xFract="0.07002708"
                           y3="2.85684"
                           yFract="0.31847977"
                           z3="5.53623"
                           zFract="0.24943374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66149"
                           xFract="0.31954358"
                           y3="0.61934"
                           yFract="0.06904386"
                           z3="5.53656"
                           zFract="0.2494469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93595"
                           xFract="0.31875767"
                           y3="2.85198"
                           yFract="0.31793798"
                           z3="5.69931"
                           zFract="0.24971427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19832"
                           xFract="0.1423188"
                           y3="1.26381"
                           yFract="0.14088921"
                           z3="7.51987"
                           zFract="0.34610481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48053"
                           xFract="0.13965487"
                           y3="3.54376"
                           yFract="0.39505743"
                           z3="7.74958"
                           zFract="0.34942794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81428"
                           xFract="0.39650599"
                           y3="1.2401"
                           yFract="0.13824602"
                           z3="7.75051"
                           zFract="0.34947061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14055"
                           xFract="0.39671782"
                           y3="3.54496"
                           yFract="0.39519121"
                           z3="7.91181"
                           zFract="0.3493995"/>
                     <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="3.63999"
                           xFract="0.06980819"
                           y3="5.07913"
                           yFract="0.56622008"
                           z3="5.69206"
                           zFract="0.24939236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92667"
                           xFract="0.06875583"
                           y3="7.33784"
                           yFract="0.81802048"
                           z3="5.82261"
                           zFract="0.24806271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22226"
                           xFract="0.31941267"
                           y3="5.0793"
                           yFract="0.56623903"
                           z3="5.84969"
                           zFract="0.24937309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51256"
                           xFract="0.31868358"
                           y3="7.33849"
                           yFract="0.81809294"
                           z3="5.98117"
                           zFract="0.24807605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8080"
                           xFract="0.14229834"
                           y3="5.80692"
                           yFract="0.64735392"
                           z3="7.83795"
                           zFract="0.34598439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09362"
                           xFract="0.14433655"
                           y3="8.00813"
                           yFract="0.89274423"
                           z3="8.01389"
                           zFract="0.34689396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40525"
                           xFract="0.39493571"
                           y3="5.77855"
                           yFract="0.64419124"
                           z3="8.01149"
                           zFract="0.34671972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67513"
                           xFract="0.39450062"
                           y3="7.9969"
                           yFract="0.89149231"
                           z3="8.17116"
                           zFract="0.34687895"/>
                     <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="6.22136"
                           xFract="0.56702054"
                           y3="0.61883"
                           yFract="0.06898701"
                           z3="5.69235"
                           zFract="0.24940665"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50742"
                           xFract="0.56704941"
                           y3="2.85699"
                           yFract="0.3184965"
                           z3="5.85006"
                           zFract="0.24939369"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82101"
                           xFract="0.81888035"
                           y3="0.60864"
                           yFract="0.06785103"
                           z3="5.82298"
                           zFract="0.2480815"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10989"
                           xFract="0.81905743"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.9815"
                           zFract="0.24809486"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43783"
                           xFract="0.64884023"
                           y3="1.26297"
                           yFract="0.14079556"
                           z3="7.83943"
                           zFract="0.34605467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70788"
                           xFract="0.64591934"
                           y3="3.52638"
                           yFract="0.39311992"
                           z3="8.01182"
                           zFract="0.3467379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98844"
                           xFract="0.8945519"
                           y3="1.27813"
                           yFract="0.1424856"
                           z3="8.01402"
                           zFract="0.34690138"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26283"
                           xFract="0.8929568"
                           y3="3.52522"
                           yFract="0.3929906"
                           z3="8.16987"
                           zFract="0.34681949"/>
                     <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="8.81331"
                           xFract="0.56903845"
                           y3="5.09437"
                           yFract="0.56791903"
                           z3="5.98885"
                           zFract="0.24843275"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09814"
                           xFract="0.56880516"
                           y3="7.33511"
                           yFract="0.81771614"
                           z3="6.14942"
                           zFract="0.24855389"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3949"
                           xFract="0.81863717"
                           y3="5.09346"
                           yFract="0.56781758"
                           z3="6.14854"
                           zFract="0.24851438"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68526"
                           xFract="0.81875907"
                           y3="7.33743"
                           yFract="0.81797477"
                           z3="6.29806"
                           zFract="0.24809316"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97837"
                           xFract="0.64439095"
                           y3="5.76548"
                           yFract="0.6427342"
                           z3="8.17779"
                           zFract="0.34715776"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26972"
                           xFract="0.64537042"
                           y3="7.99573"
                           yFract="0.89136188"
                           z3="8.3289"
                           zFract="0.34683156"/>
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                           id="a63"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="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.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06327"
                           xFract="0.0689304"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.34763"
                           zFract="0.24805244"/>
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                           xFract="0.06995499"
                           y3="2.85732"
                           yFract="0.31853328"
                           z3="5.53646"
                           zFract="0.24944514"/>
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                           x3="3.6610"
                           xFract="0.31948844"
                           y3="0.61948"
                           yFract="0.06905947"
                           z3="5.53689"
                           zFract="0.24946364"/>
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                           x3="4.93567"
                           xFract="0.31870506"
                           y3="2.85244"
                           yFract="0.31798926"
                           z3="5.69887"
                           zFract="0.24969356"/>
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                           x3="2.19736"
                           xFract="0.1422471"
                           y3="1.26343"
                           yFract="0.14084684"
                           z3="7.51946"
                           zFract="0.34608888"/>
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                           x3="3.47961"
                           xFract="0.13956371"
                           y3="3.5438"
                           yFract="0.39506189"
                           z3="7.75017"
                           zFract="0.34945835"/>
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                           x3="4.81388"
                           xFract="0.39643234"
                           y3="1.24073"
                           yFract="0.13831625"
                           z3="7.75072"
                           zFract="0.34948061"/>
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                           id="a16"
                           x3="6.13907"
                           xFract="0.39661141"
                           y3="3.5443"
                           yFract="0.39511763"
                           z3="7.91265"
                           zFract="0.34944447"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.07931"
                           yFract="0.56624015"
                           z3="5.69215"
                           zFract="0.24939595"/>
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                           x3="4.92666"
                           xFract="0.06871988"
                           y3="7.33847"
                           yFract="0.81809071"
                           z3="5.82202"
                           zFract="0.24803387"/>
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                           x3="6.22146"
                           xFract="0.31933034"
                           y3="5.07939"
                           yFract="0.56624906"
                           z3="5.85018"
                           zFract="0.24939835"/>
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                           xFract="0.3186591"
                           y3="7.3386"
                           yFract="0.8181052"
                           z3="5.98131"
                           zFract="0.24808301"/>
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                           xFract="0.14220062"
                           y3="5.80767"
                           yFract="0.64743753"
                           z3="7.8386"
                           zFract="0.34601546"/>
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0629"
                           xFract="0.06889685"
                           y3="0.60953"
                           yFract="0.06795024"
                           z3="5.34758"
                           zFract="0.24805121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36498"
                           xFract="0.06993008"
                           y3="2.85749"
                           yFract="0.31855223"
                           z3="5.53654"
                           zFract="0.24944909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66083"
                           xFract="0.31946923"
                           y3="0.61953"
                           yFract="0.06906504"
                           z3="5.53701"
                           zFract="0.2494697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93557"
                           xFract="0.31868651"
                           y3="2.8526"
                           yFract="0.3180071"
                           z3="5.69872"
                           zFract="0.24968651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19703"
                           xFract="0.14222242"
                           y3="1.2633"
                           yFract="0.14083235"
                           z3="7.51931"
                           zFract="0.34608298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47929"
                           xFract="0.13953167"
                           y3="3.54382"
                           yFract="0.39506412"
                           z3="7.75038"
                           zFract="0.34946914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81374"
                           xFract="0.39640659"
                           y3="1.24095"
                           yFract="0.13834078"
                           z3="7.75079"
                           zFract="0.34948395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13855"
                           xFract="0.39657391"
                           y3="3.54407"
                           yFract="0.39509199"
                           z3="7.91294"
                           zFract="0.34946003"/>
                     <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="3.64016"
                           xFract="0.06981129"
                           y3="5.07937"
                           yFract="0.56624683"
                           z3="5.69218"
                           zFract="0.24939712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92666"
                           xFract="0.06870766"
                           y3="7.33869"
                           yFract="0.81811523"
                           z3="5.82181"
                           zFract="0.2480236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22117"
                           xFract="0.31930064"
                           y3="5.07942"
                           yFract="0.56625241"
                           z3="5.85036"
                           zFract="0.24940763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5123"
                           xFract="0.31865012"
                           y3="7.33864"
                           yFract="0.81810966"
                           z3="5.98136"
                           zFract="0.2480855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80722"
                           xFract="0.14216685"
                           y3="5.80793"
                           yFract="0.64746651"
                           z3="7.83883"
                           zFract="0.34602645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0935"
                           xFract="0.14428608"
                           y3="8.00883"
                           yFract="0.89282227"
                           z3="8.01329"
                           zFract="0.34686484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40429"
                           xFract="0.39487623"
                           y3="5.77795"
                           yFract="0.64412435"
                           z3="8.01224"
                           zFract="0.34675885"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67468"
                           xFract="0.39446323"
                           y3="7.99679"
                           yFract="0.89148005"
                           z3="8.17072"
                           zFract="0.34685969"/>
                     <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="6.22169"
                           xFract="0.56702856"
                           y3="0.61926"
                           yFract="0.06903494"
                           z3="5.69252"
                           zFract="0.24941299"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5072"
                           xFract="0.56704202"
                           y3="2.85674"
                           yFract="0.31846863"
                           z3="5.84993"
                           zFract="0.24938862"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82073"
                           xFract="0.81881552"
                           y3="0.60932"
                           yFract="0.06792683"
                           z3="5.82222"
                           zFract="0.24804533"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10984"
                           xFract="0.81902871"
                           y3="2.84947"
                           yFract="0.31765817"
                           z3="5.98146"
                           zFract="0.2480924"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43816"
                           xFract="0.64883437"
                           y3="1.26365"
                           yFract="0.14087137"
                           z3="7.8408"
                           zFract="0.34611717"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7067"
                           xFract="0.64581305"
                           y3="3.52624"
                           yFract="0.39310431"
                           z3="8.01278"
                           zFract="0.3467868"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98815"
                           xFract="0.89448277"
                           y3="1.27887"
                           yFract="0.14256809"
                           z3="8.01419"
                           zFract="0.346909"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26161"
                           xFract="0.89281777"
                           y3="3.5256"
                           yFract="0.39303296"
                           z3="8.16994"
                           zFract="0.34682567"/>
                     <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="8.81225"
                           xFract="0.56896764"
                           y3="5.0938"
                           yFract="0.56785549"
                           z3="5.98976"
                           zFract="0.24847967"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09841"
                           xFract="0.56879627"
                           y3="7.33574"
                           yFract="0.81778637"
                           z3="6.14868"
                           zFract="0.24851717"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39506"
                           xFract="0.818601"
                           y3="5.09439"
                           yFract="0.56792126"
                           z3="6.14744"
                           zFract="0.2484605"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68541"
                           xFract="0.81872803"
                           y3="7.33825"
                           yFract="0.81806618"
                           z3="6.29767"
                           zFract="0.24807297"/>
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                           id="a61"
                           x3="9.97672"
                           xFract="0.64419591"
                           y3="5.76612"
                           yFract="0.64280554"
                           z3="8.17796"
                           zFract="0.34716946"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26948"
                           xFract="0.64531724"
                           y3="7.99627"
                           yFract="0.89142208"
                           z3="8.32865"
                           zFract="0.34681956"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55273"
                           xFract="0.89261664"
                           y3="5.77671"
                           yFract="0.64398611"
                           z3="8.3270"
                           zFract="0.34674584"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85059"
                           xFract="0.89418764"
                           y3="8.00764"
                           yFract="0.8926896"
                           z3="8.4891"
                           zFract="0.3469179"/>
                     <atom elementType="Cl"
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                           x3="4.69745"
                           xFract="0.30348143"
                           y3="2.71191"
                           yFract="0.30232301"
                           z3="9.68811"
                           zFract="0.43870668"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="ClCu64">
                     <atomArray count="1 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4102.396999999995</scalar>
                  </property>
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               <molecule id="calculation.position.40">
                  <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="1.06216"
                           xFract="0.06883032"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.34748"
                           zFract="0.24804878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36466"
                           xFract="0.06988027"
                           y3="2.85783"
                           yFract="0.31859014"
                           z3="5.5367"
                           zFract="0.24945699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66049"
                           xFract="0.31943025"
                           y3="0.61964"
                           yFract="0.0690773"
                           z3="5.53724"
                           zFract="0.24948134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93538"
                           xFract="0.31865038"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.69842"
                           zFract="0.24967238"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19636"
                           xFract="0.14217209"
                           y3="1.26304"
                           yFract="0.14080337"
                           z3="7.51903"
                           zFract="0.34607215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47865"
                           xFract="0.13946814"
                           y3="3.54385"
                           yFract="0.39506747"
                           z3="7.7508"
                           zFract="0.34949074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81346"
                           xFract="0.39635509"
                           y3="1.24139"
                           yFract="0.13838983"
                           z3="7.75094"
                           zFract="0.34949109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13752"
                           xFract="0.39650045"
                           y3="3.5436"
                           yFract="0.3950396"
                           z3="7.91353"
                           zFract="0.34949161"/>
                     <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="3.64024"
                           xFract="0.06981236"
                           y3="5.07949"
                           yFract="0.56626021"
                           z3="5.69225"
                           zFract="0.24939999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92665"
                           xFract="0.06868226"
                           y3="7.33913"
                           yFract="0.81816429"
                           z3="5.8214"
                           zFract="0.24800356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22061"
                           xFract="0.31924262"
                           y3="5.07949"
                           yFract="0.56626021"
                           z3="5.8507"
                           zFract="0.24942516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51217"
                           xFract="0.31863366"
                           y3="7.33871"
                           yFract="0.81811746"
                           z3="5.98146"
                           zFract="0.24809048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80682"
                           xFract="0.14209876"
                           y3="5.80846"
                           yFract="0.6475256"
                           z3="7.83928"
                           zFract="0.34604794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09344"
                           xFract="0.14426029"
                           y3="8.00919"
                           yFract="0.8928624"
                           z3="8.01297"
                           zFract="0.34684933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40379"
                           xFract="0.39484512"
                           y3="5.77764"
                           yFract="0.64408979"
                           z3="8.01263"
                           zFract="0.3467792"/>
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                           id="a32"
                           x3="8.67444"
                           xFract="0.39444281"
                           y3="7.99674"
                           yFract="0.89147448"
                           z3="8.1705"
                           zFract="0.34685009"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.22186"
                           xFract="0.56703277"
                           y3="0.61948"
                           yFract="0.06905947"
                           z3="5.69261"
                           zFract="0.24941638"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50709"
                           xFract="0.56703861"
                           y3="2.85661"
                           yFract="0.31845413"
                           z3="5.84986"
                           zFract="0.24938585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82058"
                           xFract="0.81878159"
                           y3="0.60967"
                           yFract="0.06796585"
                           z3="5.82183"
                           zFract="0.24802679"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10982"
                           xFract="0.81901401"
                           y3="2.8497"
                           yFract="0.31768381"
                           z3="5.98144"
                           zFract="0.24809113"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43834"
                           xFract="0.64883233"
                           y3="1.2640"
                           yFract="0.14091039"
                           z3="7.84151"
                           zFract="0.34614955"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7061"
                           xFract="0.64575894"
                           y3="3.52617"
                           yFract="0.39309651"
                           z3="8.01328"
                           zFract="0.34681222"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98799"
                           xFract="0.89444621"
                           y3="1.27925"
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                           yFract="0.39305414"
                           z3="8.16998"
                           zFract="0.34682903"/>
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                  <formula concise="ClCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.3186024"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" 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="ClCu64">
                     <atomArray count="1 64" elementType="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="65">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="65">-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 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="65">-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 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="65">0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 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="65">0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.12264737</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.16134994</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-88.13554823</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5862</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7956162E-04</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="1.0617"
                        xFract="0.06876919"
                        y3="0.60974"
                        yFract="0.06797366"
                        z3="5.34739"
                        zFract="0.24804537"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36453"
                        xFract="0.0698616"
                        y3="2.85794"
                        yFract="0.3186024"
                        z3="5.53684"
                        zFract="0.24946378"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66023"
                        xFract="0.31939235"
                        y3="0.61987"
                        yFract="0.06910294"
                        z3="5.53717"
                        zFract="0.24947841"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93526"
                        xFract="0.31864155"
                        y3="2.85287"
                        yFract="0.3180372"
                        z3="5.69838"
                        zFract="0.24967092"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19592"
                        xFract="0.14213067"
                        y3="1.26302"
                        yFract="0.14080114"
                        z3="7.51882"
                        zFract="0.34606355"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.47812"
                        xFract="0.13941413"
                        y3="3.5439"
                        yFract="0.39507304"
                        z3="7.7508"
                        zFract="0.34949218"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81314"
                        xFract="0.39631083"
                        y3="1.24163"
                        yFract="0.13841659"
                        z3="7.75078"
                        zFract="0.34948407"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13665"
                        xFract="0.39642857"
                        y3="3.54338"
                        yFract="0.39501507"
                        z3="7.91371"
                        zFract="0.34950297"/>
                  <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="3.64005"
                        xFract="0.06978122"
                        y3="5.07972"
                        yFract="0.56628585"
                        z3="5.69245"
                        zFract="0.24940959"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92641"
                        xFract="0.06865239"
                        y3="7.33925"
                        yFract="0.81817766"
                        z3="5.82139"
                        zFract="0.24800358"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22031"
                        xFract="0.31921584"
                        y3="5.07945"
                        yFract="0.56625575"
                        z3="5.85089"
                        zFract="0.24943505"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51207"
                        xFract="0.31862844"
                        y3="7.33863"
                        yFract="0.81810855"
                        z3="5.98164"
                        zFract="0.24809939"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80655"
                        xFract="0.14204434"
                        y3="5.80897"
                        yFract="0.64758245"
                        z3="7.83962"
                        zFract="0.34606389"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09303"
                        xFract="0.14421455"
                        y3="8.0093"
                        yFract="0.89287466"
                        z3="8.01292"
                        zFract="0.34684797"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40291"
                        xFract="0.39476061"
                        y3="5.77763"
                        yFract="0.64408868"
                        z3="8.01283"
                        zFract="0.34679119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67429"
                        xFract="0.39442998"
                        y3="7.99671"
                        yFract="0.89147113"
                        z3="8.17008"
                        zFract="0.34683077"/>
                  <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="6.22163"
                        xFract="0.56699499"
                        y3="0.61976"
                        yFract="0.06909068"
                        z3="5.69288"
                        zFract="0.2494293"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50667"
                        xFract="0.56699079"
                        y3="2.85674"
                        yFract="0.31846863"
                        z3="5.85006"
                        zFract="0.24939628"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82047"
                        xFract="0.81875374"
                        y3="0.60998"
                        yFract="0.06800041"
                        z3="5.82192"
                        zFract="0.24803084"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10975"
                        xFract="0.81899114"
                        y3="2.84999"
                        yFract="0.31771614"
                        z3="5.98153"
                        zFract="0.24809509"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43828"
                        xFract="0.64881431"
                        y3="1.26422"
                        yFract="0.14093491"
                        z3="7.84166"
                        zFract="0.34615642"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70549"
                        xFract="0.64570553"
                        y3="3.52607"
                        yFract="0.39308536"
                        z3="8.01363"
                        zFract="0.34683065"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98759"
                        xFract="0.89439199"
                        y3="1.27953"
                        yFract="0.14264167"
                        z3="8.01426"
                        zFract="0.34691281"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26046"
                        xFract="0.89266718"
                        y3="3.52631"
                        yFract="0.39311211"
                        z3="8.16972"
                        zFract="0.34681743"/>
                  <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"
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="ClCu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
