<?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">2025-08-10T17:25:28.000</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="3.43822872"
                        xFract="0.22264183"
                        y3="1.97570218"
                        yFract="0.22025076"
                        z3="9.56635438"
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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="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        xFract="0.89501939"
                        y3="3.52770518"
                        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="3.43822874"
                        xFract="0.22264183"
                        y3="1.97570215"
                        yFract="0.22025076"
                        z3="9.56635447"
                        zFract="0.437829"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 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 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
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                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
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                           id="a12"
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                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
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                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
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                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
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                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
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                           id="a16"
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                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
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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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                           id="a21"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
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                           y3="6.66878"
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                     <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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05978"
                           xFract="0.06839201"
                           y3="0.61319"
                           yFract="0.06835826"
                           z3="5.42354"
                           zFract="0.25163559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36644"
                           xFract="0.07063597"
                           y3="2.84732"
                           yFract="0.31741849"
                           z3="5.50582"
                           zFract="0.24801343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64782"
                           xFract="0.31746973"
                           y3="0.63289"
                           yFract="0.07055441"
                           z3="5.50543"
                           zFract="0.24799595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95064"
                           xFract="0.31946521"
                           y3="2.86481"
                           yFract="0.31936827"
                           z3="5.70409"
                           zFract="0.24987583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2046"
                           xFract="0.14227447"
                           y3="1.27554"
                           yFract="0.14219686"
                           z3="7.58542"
                           zFract="0.34915775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50167"
                           xFract="0.14154731"
                           y3="3.54648"
                           yFract="0.39536066"
                           z3="7.73579"
                           zFract="0.34871221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82243"
                           xFract="0.39579391"
                           y3="1.26711"
                           yFract="0.14125709"
                           z3="7.73312"
                           zFract="0.34858205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10065"
                           xFract="0.39361002"
                           y3="3.53147"
                           yFract="0.39368735"
                           z3="7.85919"
                           zFract="0.34705615"/>
                     <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="3.62581"
                           xFract="0.06795658"
                           y3="5.08779"
                           yFract="0.56718549"
                           z3="5.72546"
                           zFract="0.25099361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91757"
                           xFract="0.0670993"
                           y3="7.35183"
                           yFract="0.81958008"
                           z3="5.84474"
                           zFract="0.24910902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21829"
                           xFract="0.31773448"
                           y3="5.10261"
                           yFract="0.56883762"
                           z3="5.83587"
                           zFract="0.24869401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4935"
                           xFract="0.31742367"
                           y3="7.3280"
                           yFract="0.81692352"
                           z3="6.00164"
                           zFract="0.24911372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78425"
                           xFract="0.14299013"
                           y3="5.75312"
                           yFract="0.64135631"
                           z3="7.8519"
                           zFract="0.34680051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12573"
                           xFract="0.14686848"
                           y3="8.01843"
                           yFract="0.89389247"
                           z3="8.06999"
                           zFract="0.34942919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41678"
                           xFract="0.39405558"
                           y3="5.81447"
                           yFract="0.64819559"
                           z3="8.02992"
                           zFract="0.34749543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68247"
                           xFract="0.39365416"
                           y3="8.02492"
                           yFract="0.89461597"
                           z3="8.09473"
                           zFract="0.34320733"/>
                     <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="6.2190"
                           xFract="0.56734161"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.72412"
                           zFract="0.25092792"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52232"
                           xFract="0.56887898"
                           y3="2.84998"
                           yFract="0.31771502"
                           z3="5.83668"
                           zFract="0.24873155"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82543"
                           xFract="0.81970188"
                           y3="0.60154"
                           yFract="0.06705952"
                           z3="5.8441"
                           zFract="0.2490764"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08742"
                           xFract="0.81702698"
                           y3="2.84649"
                           yFract="0.31732596"
                           z3="6.00171"
                           zFract="0.24911684"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37267"
                           xFract="0.64148259"
                           y3="1.28204"
                           yFract="0.14292148"
                           z3="7.85097"
                           zFract="0.34675494"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73704"
                           xFract="0.64828439"
                           y3="3.53455"
                           yFract="0.39403071"
                           z3="8.02955"
                           zFract="0.34747607"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00371"
                           xFract="0.89386781"
                           y3="1.31703"
                           yFract="0.14682216"
                           z3="8.07086"
                           zFract="0.34947233"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28453"
                           xFract="0.89483619"
                           y3="3.52915"
                           yFract="0.39342872"
                           z3="8.09616"
                           zFract="0.34327491"/>
                     <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="8.82002"
                           xFract="0.5691151"
                           y3="5.10467"
                           yFract="0.56906727"
                           z3="6.00778"
                           zFract="0.24928873"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11244"
                           xFract="0.56982651"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="6.13758"
                           zFract="0.24794352"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40361"
                           xFract="0.81854453"
                           y3="5.11029"
                           yFract="0.56969379"
                           z3="6.13833"
                           zFract="0.24797974"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70064"
                           xFract="0.81951664"
                           y3="7.35056"
                           yFract="0.8194385"
                           z3="6.34365"
                           zFract="0.2501764"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97606"
                           xFract="0.64373951"
                           y3="5.77319"
                           yFract="0.64359371"
                           z3="8.17948"
                           zFract="0.34723123"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24566"
                           xFract="0.64139929"
                           y3="8.02536"
                           yFract="0.89466503"
                           z3="8.36279"
                           zFract="0.3484494"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56163"
                           xFract="0.89490077"
                           y3="5.75107"
                           yFract="0.64112777"
                           z3="8.36339"
                           zFract="0.34847876"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86664"
                           xFract="0.89477842"
                           y3="8.02494"
                           yFract="0.8946182"
                           z3="8.5466"
                           zFract="0.3495538"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43787"
                           xFract="0.22261783"
                           y3="1.97551"
                           yFract="0.22022934"
                           z3="9.56763"
                           zFract="0.4378905"/>
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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"/>
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                     <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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="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.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06234"
                           xFract="0.0685584"
                           y3="0.61465"
                           yFract="0.06852102"
                           z3="5.41947"
                           zFract="0.25143386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36649"
                           xFract="0.07065857"
                           y3="2.8470"
                           yFract="0.31738281"
                           z3="5.50617"
                           zFract="0.24803032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6476"
                           xFract="0.31743958"
                           y3="0.63305"
                           yFract="0.07057225"
                           z3="5.50573"
                           zFract="0.24801046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94743"
                           xFract="0.31925765"
                           y3="2.86296"
                           yFract="0.31916203"
                           z3="5.70031"
                           zFract="0.24970995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20284"
                           xFract="0.14216376"
                           y3="1.27447"
                           yFract="0.14207758"
                           z3="7.58527"
                           zFract="0.34915755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5027"
                           xFract="0.14148806"
                           y3="3.54934"
                           yFract="0.39567949"
                           z3="7.73698"
                           zFract="0.34876057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82547"
                           xFract="0.39611831"
                           y3="1.26656"
                           yFract="0.14119578"
                           z3="7.73432"
                           zFract="0.34863077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10941"
                           xFract="0.39418025"
                           y3="3.53645"
                           yFract="0.39424252"
                           z3="7.85759"
                           zFract="0.34694711"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="3.62647"
                           xFract="0.06813089"
                           y3="5.0858"
                           yFract="0.56696365"
                           z3="5.71943"
                           zFract="0.25071071"/>
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                           id="a26"
                           x3="4.91891"
                           xFract="0.06729713"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="5.84564"
                           zFract="0.24914965"/>
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                           id="a27"
                           x3="6.21964"
                           xFract="0.31789774"
                           y3="5.10202"
                           yFract="0.56877185"
                           z3="5.83721"
                           zFract="0.24875428"/>
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                           id="a28"
                           x3="7.49438"
                           xFract="0.31734048"
                           y3="7.33103"
                           yFract="0.8172613"
                           z3="5.99662"
                           zFract="0.24886943"/>
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                           id="a29"
                           x3="4.79049"
                           xFract="0.14324458"
                           y3="5.7594"
                           yFract="0.6420564"
                           z3="7.85476"
                           zFract="0.34690687"/>
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                           id="a30"
                           x3="6.11822"
                           xFract="0.14629413"
                           y3="8.0157"
                           yFract="0.89358813"
                           z3="8.06665"
                           zFract="0.34929794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41207"
                           xFract="0.3940462"
                           y3="5.80644"
                           yFract="0.64730041"
                           z3="8.03017"
                           zFract="0.34753421"/>
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                           id="a32"
                           x3="8.68457"
                           xFract="0.3941287"
                           y3="8.02003"
                           yFract="0.89407084"
                           z3="8.10024"
                           zFract="0.34346923"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"/>
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                           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"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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.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="1.07768"
                           xFract="0.069557"
                           y3="0.62337"
                           yFract="0.06949312"
                           z3="5.3951"
                           zFract="0.250226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36676"
                           xFract="0.07079018"
                           y3="2.8451"
                           yFract="0.317171"
                           z3="5.50822"
                           zFract="0.24812937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64632"
                           xFract="0.31726087"
                           y3="0.63404"
                           yFract="0.07068261"
                           z3="5.50752"
                           zFract="0.2480969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92817"
                           xFract="0.31801118"
                           y3="2.85188"
                           yFract="0.31792683"
                           z3="5.67763"
                           zFract="0.24871468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19225"
                           xFract="0.14149437"
                           y3="1.26809"
                           yFract="0.14136634"
                           z3="7.58437"
                           zFract="0.34915633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5089"
                           xFract="0.1411328"
                           y3="3.56653"
                           yFract="0.39759583"
                           z3="7.74416"
                           zFract="0.3490525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84368"
                           xFract="0.39806072"
                           y3="1.26328"
                           yFract="0.14083012"
                           z3="7.74149"
                           zFract="0.34892177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16195"
                           xFract="0.39759752"
                           y3="3.56637"
                           yFract="0.39757799"
                           z3="7.84803"
                           zFract="0.34629479"/>
                     <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="3.63041"
                           xFract="0.0691759"
                           y3="5.07384"
                           yFract="0.56563035"
                           z3="5.68329"
                           zFract="0.24901533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92694"
                           xFract="0.06848483"
                           y3="7.34319"
                           yFract="0.81861689"
                           z3="5.85101"
                           zFract="0.24939204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22774"
                           xFract="0.31887786"
                           y3="5.09847"
                           yFract="0.5683761"
                           z3="5.84529"
                           zFract="0.2491178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49968"
                           xFract="0.31684325"
                           y3="7.34921"
                           yFract="0.819288"
                           z3="5.96646"
                           zFract="0.24740174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82791"
                           xFract="0.14476936"
                           y3="5.79708"
                           yFract="0.64625696"
                           z3="7.87192"
                           zFract="0.34754505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07315"
                           xFract="0.14284706"
                           y3="7.99932"
                           yFract="0.89176209"
                           z3="8.04657"
                           zFract="0.34850859"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38377"
                           xFract="0.39398608"
                           y3="5.75826"
                           yFract="0.64192931"
                           z3="8.03163"
                           zFract="0.34776518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69711"
                           xFract="0.39697016"
                           y3="7.99069"
                           yFract="0.89080002"
                           z3="8.13327"
                           zFract="0.3450394"/>
                     <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="6.20886"
                           xFract="0.56577114"
                           y3="0.61957"
                           yFract="0.0690695"
                           z3="5.68279"
                           zFract="0.24899073"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52326"
                           xFract="0.56839621"
                           y3="2.86031"
                           yFract="0.31886661"
                           z3="5.8453"
                           zFract="0.24911801"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82227"
                           xFract="0.81872727"
                           y3="0.61359"
                           yFract="0.06840285"
                           z3="5.85098"
                           zFract="0.24938978"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10839"
                           xFract="0.81929393"
                           y3="2.84217"
                           yFract="0.31684437"
                           z3="5.96695"
                           zFract="0.24742463"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43321"
                           xFract="0.64646004"
                           y3="1.29779"
                           yFract="0.14467729"
                           z3="7.87122"
                           zFract="0.34750873"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67153"
                           xFract="0.64199132"
                           y3="3.53384"
                           yFract="0.39395156"
                           z3="8.03163"
                           zFract="0.34776436"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.89183795"
                           y3="1.28056"
                           yFract="0.14275649"
                           z3="8.04693"
                           zFract="0.348526"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26221"
                           xFract="0.89099882"
                           y3="3.5594"
                           yFract="0.39680098"
                           z3="8.13458"
                           zFract="0.34510028"/>
                     <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="8.80577"
                           xFract="0.56820131"
                           y3="5.09632"
                           yFract="0.56813642"
                           z3="5.99038"
                           zFract="0.24852339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11094"
                           xFract="0.569566"
                           y3="7.34369"
                           yFract="0.81867263"
                           z3="6.14229"
                           zFract="0.24816645"/>
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                  <formula concise="ClCu64">
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                     <scalar units="unit:dalton">4102.396999999995</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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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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                           x3="1.07128"
                           xFract="0.06914048"
                           y3="0.61973"
                           yFract="0.06908734"
                           z3="5.40526"
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                           xFract="0.07073471"
                           y3="2.84589"
                           yFract="0.31725907"
                           z3="5.50736"
                           zFract="0.24808785"/>
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                           xFract="0.31733487"
                           y3="0.63363"
                           yFract="0.07063691"
                           z3="5.50677"
                           zFract="0.24806069"/>
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                           x3="4.9362"
                           xFract="0.31853084"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.68709"
                           zFract="0.24912983"/>
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                           x3="2.19666"
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                           y3="1.27075"
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                           z3="7.58475"
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                           y3="3.55937"
                           yFract="0.39679763"
                           z3="7.74117"
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                           y3="1.26465"
                           yFract="0.14098285"
                           z3="7.7385"
                           zFract="0.34880043"/>
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                           xFract="0.39617263"
                           y3="3.55389"
                           yFract="0.39618672"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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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"/>
                     <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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07228"
                           xFract="0.06920494"
                           y3="0.62031"
                           yFract="0.069152"
                           z3="5.40344"
                           zFract="0.25063992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36499"
                           xFract="0.07053023"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="5.51078"
                           zFract="0.24825251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64676"
                           xFract="0.31742724"
                           y3="0.63181"
                           yFract="0.07043401"
                           z3="5.51018"
                           zFract="0.24822477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9352"
                           xFract="0.31846527"
                           y3="2.85594"
                           yFract="0.31837944"
                           z3="5.6878"
                           zFract="0.24916713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1949"
                           xFract="0.14166057"
                           y3="1.26971"
                           yFract="0.14154694"
                           z3="7.58514"
                           zFract="0.34918228"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50844"
                           xFract="0.14126214"
                           y3="3.5634"
                           yFract="0.3972469"
                           z3="7.74187"
                           zFract="0.34895108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84053"
                           xFract="0.39768737"
                           y3="1.26452"
                           yFract="0.14096836"
                           z3="7.73929"
                           zFract="0.34882506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14108"
                           xFract="0.39624484"
                           y3="3.5544"
                           yFract="0.39624358"
                           z3="7.85031"
                           zFract="0.3464825"/>
                     <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="3.63026"
                           xFract="0.06888652"
                           y3="5.07879"
                           yFract="0.56618218"
                           z3="5.69921"
                           zFract="0.24975812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92315"
                           xFract="0.06797465"
                           y3="7.34578"
                           yFract="0.81890563"
                           z3="5.84684"
                           zFract="0.24920204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22359"
                           xFract="0.31838008"
                           y3="5.10021"
                           yFract="0.56857007"
                           z3="5.84043"
                           zFract="0.24889773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4994"
                           xFract="0.31718102"
                           y3="7.34264"
                           yFract="0.81855558"
                           z3="5.98075"
                           zFract="0.24808729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81243"
                           xFract="0.14405153"
                           y3="5.78306"
                           yFract="0.64469401"
                           z3="7.86535"
                           zFract="0.34730336"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09062"
                           xFract="0.1442076"
                           y3="8.00523"
                           yFract="0.89242094"
                           z3="8.05091"
                           zFract="0.34865294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39557"
                           xFract="0.3940422"
                           y3="5.77779"
                           yFract="0.64410651"
                           z3="8.03054"
                           zFract="0.34764712"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69016"
                           xFract="0.39586853"
                           y3="7.99843"
                           yFract="0.89166288"
                           z3="8.12203"
                           zFract="0.34451657"/>
                     <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="6.21314"
                           xFract="0.56632424"
                           y3="0.61706"
                           yFract="0.06878969"
                           z3="5.6984"
                           zFract="0.24971858"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52277"
                           xFract="0.56859985"
                           y3="2.85579"
                           yFract="0.31836272"
                           z3="5.84067"
                           zFract="0.24890867"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82268"
                           xFract="0.8190129"
                           y3="0.60916"
                           yFract="0.067909"
                           z3="5.84663"
                           zFract="0.2491909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10275"
                           xFract="0.81859769"
                           y3="2.84489"
                           yFract="0.31714759"
                           z3="5.98109"
                           zFract="0.24810306"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41314"
                           xFract="0.64487261"
                           y3="1.29144"
                           yFract="0.14396939"
                           z3="7.86457"
                           zFract="0.3472637"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6944"
                           xFract="0.64417372"
                           y3="3.53435"
                           yFract="0.39400841"
                           z3="8.03046"
                           zFract="0.34764235"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97547"
                           xFract="0.89247908"
                           y3="1.29288"
                           yFract="0.14412992"
                           z3="8.05142"
                           zFract="0.34867756"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26545"
                           xFract="0.89186899"
                           y3="3.54937"
                           yFract="0.39568284"
                           z3="8.12326"
                           zFract="0.34457395"/>
                     <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="8.81105"
                           xFract="0.56853845"
                           y3="5.09944"
                           yFract="0.56848423"
                           z3="5.99659"
                           zFract="0.24879575"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10992"
                           xFract="0.56950406"
                           y3="7.34303"
                           yFract="0.81859906"
                           z3="6.1410"
                           zFract="0.24810967"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40342"
                           xFract="0.81867444"
                           y3="5.10762"
                           yFract="0.56939614"
                           z3="6.14123"
                           zFract="0.24812149"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69309"
                           xFract="0.81904005"
                           y3="7.3460"
                           yFract="0.81893015"
                           z3="6.3313"
                           zFract="0.24962351"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98803"
                           xFract="0.64451564"
                           y3="5.78005"
                           yFract="0.64435846"
                           z3="8.18057"
                           zFract="0.34723662"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26774"
                           xFract="0.64504298"
                           y3="7.99818"
                           yFract="0.89163501"
                           z3="8.35455"
                           zFract="0.34804257"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54899"
                           xFract="0.89187139"
                           y3="5.78362"
                           yFract="0.64475644"
                           z3="8.35538"
                           zFract="0.3480832"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86156"
                           xFract="0.89443119"
                           y3="8.02235"
                           yFract="0.89432947"
                           z3="8.53205"
                           zFract="0.34888676"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43222"
                           xFract="0.22224049"
                           y3="1.97247"
                           yFract="0.21989044"
                           z3="9.5841"
                           zFract="0.43868843"/>
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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="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="a59 a63" 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>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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="1.07527"
                           xFract="0.06939679"
                           y3="0.62206"
                           yFract="0.06934709"
                           z3="5.39796"
                           zFract="0.25036999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36003"
                           xFract="0.06991528"
                           y3="2.84914"
                           yFract="0.31762138"
                           z3="5.52102"
                           zFract="0.24874556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64648"
                           xFract="0.31770393"
                           y3="0.62634"
                           yFract="0.06982422"
                           z3="5.52039"
                           zFract="0.24871611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93218"
                           xFract="0.31826664"
                           y3="2.85426"
                           yFract="0.31819216"
                           z3="5.68991"
                           zFract="0.24927813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18959"
                           xFract="0.14132165"
                           y3="1.26657"
                           yFract="0.14119689"
                           z3="7.58631"
                           zFract="0.34925801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5148"
                           xFract="0.14120445"
                           y3="3.57551"
                           yFract="0.39859692"
                           z3="7.7440"
                           zFract="0.34901293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85385"
                           xFract="0.39899604"
                           y3="1.26414"
                           yFract="0.140926"
                           z3="7.74165"
                           zFract="0.34889853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14422"
                           xFract="0.3964634"
                           y3="3.55593"
                           yFract="0.39641414"
                           z3="7.84521"
                           zFract="0.34623042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63474"
                           xFract="0.06932458"
                           y3="5.0787"
                           yFract="0.56617214"
                           z3="5.70176"
                           zFract="0.24986557"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92184"
                           xFract="0.06793187"
                           y3="7.34427"
                           yFract="0.81873729"
                           z3="5.84106"
                           zFract="0.24893582"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22128"
                           xFract="0.31811347"
                           y3="5.10099"
                           yFract="0.56865703"
                           z3="5.83595"
                           zFract="0.24869186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50519"
                           xFract="0.31757245"
                           y3="7.34567"
                           yFract="0.81889336"
                           z3="5.9859"
                           zFract="0.24830834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81281"
                           xFract="0.14380617"
                           y3="5.78814"
                           yFract="0.64526033"
                           z3="7.86709"
                           zFract="0.34737582"/>
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                           id="a30"
                           x3="6.08664"
                           xFract="0.1439767"
                           y3="8.00246"
                           yFract="0.89211214"
                           z3="8.03883"
                           zFract="0.34809948"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39556"
                           xFract="0.39413508"
                           y3="5.7761"
                           yFract="0.64391811"
                           z3="8.02911"
                           zFract="0.34758255"/>
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                           id="a32"
                           x3="8.68498"
                           xFract="0.39611581"
                           y3="7.98496"
                           yFract="0.89016124"
                           z3="8.12963"
                           zFract="0.34491235"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.21514"
                           xFract="0.56630211"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.70093"
                           zFract="0.24982562"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52229"
                           xFract="0.56869227"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.83601"
                           zFract="0.24869451"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0770"
                           xFract="0.06950793"
                           y3="0.62307"
                           yFract="0.06945968"
                           z3="5.3948"
                           zFract="0.25021432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35718"
                           xFract="0.06956204"
                           y3="2.85054"
                           yFract="0.31777745"
                           z3="5.52692"
                           zFract="0.24902963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64633"
                           xFract="0.31786435"
                           y3="0.62319"
                           yFract="0.06947306"
                           z3="5.52628"
                           zFract="0.24899951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93044"
                           xFract="0.31815231"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.69113"
                           zFract="0.2493423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18653"
                           xFract="0.14112581"
                           y3="1.26477"
                           yFract="0.14099623"
                           z3="7.58698"
                           zFract="0.34930144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51847"
                           xFract="0.1411716"
                           y3="3.58249"
                           yFract="0.39937504"
                           z3="7.74522"
                           zFract="0.34904821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86153"
                           xFract="0.39975064"
                           y3="1.26392"
                           yFract="0.14090147"
                           z3="7.74302"
                           zFract="0.34894133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14603"
                           xFract="0.3965895"
                           y3="3.55681"
                           yFract="0.39651224"
                           z3="7.84226"
                           zFract="0.34608464"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63733"
                           xFract="0.06957827"
                           y3="5.07864"
                           yFract="0.56616545"
                           z3="5.70322"
                           zFract="0.24992704"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92108"
                           xFract="0.06790616"
                           y3="7.34341"
                           yFract="0.81864142"
                           z3="5.83774"
                           zFract="0.24878291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21995"
                           xFract="0.31795991"
                           y3="5.10144"
                           yFract="0.56870719"
                           z3="5.83337"
                           zFract="0.2485733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50853"
                           xFract="0.31779868"
                           y3="7.34741"
                           yFract="0.81908734"
                           z3="5.98887"
                           zFract="0.24843583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81304"
                           xFract="0.14366625"
                           y3="5.79106"
                           yFract="0.64558585"
                           z3="7.86809"
                           zFract="0.34741743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08435"
                           xFract="0.14384363"
                           y3="8.00087"
                           yFract="0.89193489"
                           z3="8.03186"
                           zFract="0.34778011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39556"
                           xFract="0.39418895"
                           y3="5.77513"
                           yFract="0.64380998"
                           z3="8.02828"
                           zFract="0.34754503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68199"
                           xFract="0.39625771"
                           y3="7.9772"
                           yFract="0.88929616"
                           z3="8.13402"
                           zFract="0.34514092"/>
                     <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="6.21628"
                           xFract="0.56628792"
                           y3="0.62318"
                           yFract="0.06947194"
                           z3="5.70238"
                           zFract="0.24988695"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52201"
                           xFract="0.56874517"
                           y3="2.85185"
                           yFract="0.31792349"
                           z3="5.83333"
                           zFract="0.24857137"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8193"
                           xFract="0.81871894"
                           y3="0.60857"
                           yFract="0.06784322"
                           z3="5.83768"
                           zFract="0.24877965"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11154"
                           xFract="0.81914084"
                           y3="2.85041"
                           yFract="0.31776296"
                           z3="5.98922"
                           zFract="0.2484518"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42056"
                           xFract="0.64577922"
                           y3="1.28803"
                           yFract="0.14358925"
                           z3="7.86732"
                           zFract="0.34737765"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69182"
                           xFract="0.64385547"
                           y3="3.53559"
                           yFract="0.39414664"
                           z3="8.02844"
                           zFract="0.34755248"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96938"
                           xFract="0.89207642"
                           y3="1.28953"
                           yFract="0.14375647"
                           z3="8.03223"
                           zFract="0.34779593"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24306"
                           xFract="0.88949865"
                           y3="3.55308"
                           yFract="0.39609643"
                           z3="8.13469"
                           zFract="0.34517128"/>
                     <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="8.81195"
                           xFract="0.56858879"
                           y3="5.1001"
                           yFract="0.56855781"
                           z3="5.99651"
                           zFract="0.24878827"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10258"
                           xFract="0.56877344"
                           y3="7.34341"
                           yFract="0.81864142"
                           z3="6.14285"
                           zFract="0.24821744"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4001"
                           xFract="0.81871502"
                           y3="5.10111"
                           yFract="0.5686704"
                           z3="6.14299"
                           zFract="0.24822492"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69545"
                           xFract="0.81921431"
                           y3="7.34697"
                           yFract="0.81903829"
                           z3="6.3142"
                           zFract="0.24880882"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97905"
                           xFract="0.64393857"
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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.12">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           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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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07669"
                           xFract="0.06948963"
                           y3="0.62286"
                           yFract="0.06943627"
                           z3="5.39285"
                           zFract="0.25012362"/>
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                           x3="2.35777"
                           xFract="0.06959964"
                           y3="2.85089"
                           yFract="0.31781647"
                           z3="5.53158"
                           zFract="0.24924706"/>
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                           xFract="0.3179032"
                           y3="0.6235"
                           yFract="0.06950762"
                           z3="5.53097"
                           zFract="0.24921845"/>
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                           x3="4.92885"
                           xFract="0.31804748"
                           y3="2.85241"
                           yFract="0.31798592"
                           z3="5.69212"
                           zFract="0.24939503"/>
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                           x3="2.18698"
                           xFract="0.14115876"
                           y3="1.26496"
                           yFract="0.14101741"
                           z3="7.58961"
                           zFract="0.34942382"/>
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                           xFract="0.14119797"
                           y3="3.58252"
                           yFract="0.39937839"
                           z3="7.74867"
                           zFract="0.34920999"/>
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                           x3="4.86155"
                           xFract="0.39973092"
                           y3="1.26431"
                           yFract="0.14094495"
                           z3="7.74678"
                           zFract="0.34911791"/>
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                           id="a16"
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                           xFract="0.39650071"
                           y3="3.55585"
                           yFract="0.39640522"
                           z3="7.84049"
                           zFract="0.34600703"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.99343384"
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                           y3="5.07917"
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                           z3="5.70321"
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                           yFract="0.8187306"
                           z3="5.83405"
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                           xFract="0.31796139"
                           y3="5.10251"
                           yFract="0.56882648"
                           z3="5.83182"
                           zFract="0.24849661"/>
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                     <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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07622"
                           xFract="0.06946252"
                           y3="0.62253"
                           yFract="0.06939948"
                           z3="5.38983"
                           zFract="0.24998314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3587"
                           xFract="0.0696601"
                           y3="2.85142"
                           yFract="0.31787555"
                           z3="5.53878"
                           zFract="0.24958297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6478"
                           xFract="0.31796313"
                           y3="0.62397"
                           yFract="0.06956001"
                           z3="5.53823"
                           zFract="0.24955741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92639"
                           xFract="0.31788576"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.69365"
                           zFract="0.24947656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18768"
                           xFract="0.14120977"
                           y3="1.26526"
                           yFract="0.14105085"
                           z3="7.59369"
                           zFract="0.34961367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51919"
                           xFract="0.14123731"
                           y3="3.58256"
                           yFract="0.39938285"
                           z3="7.7540"
                           zFract="0.34945999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86156"
                           xFract="0.39969801"
                           y3="1.26492"
                           yFract="0.14101295"
                           z3="7.75259"
                           zFract="0.3493908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14227"
                           xFract="0.39636098"
                           y3="3.55438"
                           yFract="0.39624135"
                           z3="7.83775"
                           zFract="0.3458869"/>
                     <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="3.63791"
                           xFract="0.06955992"
                           y3="5.07998"
                           yFract="0.56631484"
                           z3="5.70319"
                           zFract="0.24992171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92208"
                           xFract="0.06788954"
                           y3="7.34545"
                           yFract="0.81886884"
                           z3="5.82834"
                           zFract="0.24833341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22154"
                           xFract="0.31796201"
                           y3="5.10417"
                           yFract="0.56901153"
                           z3="5.82943"
                           zFract="0.24837838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50668"
                           xFract="0.31786919"
                           y3="7.34292"
                           yFract="0.81858679"
                           z3="5.98854"
                           zFract="0.24843311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81465"
                           xFract="0.14372637"
                           y3="5.79278"
                           yFract="0.64577759"
                           z3="7.86748"
                           zFract="0.34738115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08278"
                           xFract="0.1435647"
                           y3="8.00316"
                           yFract="0.89219018"
                           z3="8.01937"
                           zFract="0.34719192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39277"
                           xFract="0.39393925"
                           y3="5.77477"
                           yFract="0.64376984"
                           z3="8.02564"
                           zFract="0.34742921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68217"
                           xFract="0.39632953"
                           y3="7.97622"
                           yFract="0.88918691"
                           z3="8.14698"
                           zFract="0.3457531"/>
                     <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="0.56642924"
                           y3="0.62302"
                           yFract="0.06945411"
                           z3="5.70245"
                           zFract="0.24988657"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5253"
                           xFract="0.56907097"
                           y3="2.85171"
                           yFract="0.31790788"
                           z3="5.82932"
                           zFract="0.24837304"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82151"
                           xFract="0.81894367"
                           y3="0.60837"
                           yFract="0.06782093"
                           z3="5.8283"
                           zFract="0.24833134"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10648"
                           xFract="0.81861674"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.98873"
                           zFract="0.24844225"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42278"
                           xFract="0.64595939"
                           y3="1.28865"
                           yFract="0.14365836"
                           z3="7.86657"
                           zFract="0.34733485"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6904"
                           xFract="0.64385259"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.02588"
                           zFract="0.34743992"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97073"
                           xFract="0.89235463"
                           y3="1.28687"
                           yFract="0.14345993"
                           z3="8.01952"
                           zFract="0.34719721"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24206"
                           xFract="0.88935922"
                           y3="3.55385"
                           yFract="0.39618226"
                           z3="8.1476"
                           zFract="0.34578158"/>
                     <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"
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                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.80917"
                           xFract="0.56841447"
                           y3="5.0984"
                           yFract="0.56836829"
                           z3="5.99398"
                           zFract="0.24867985"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10671"
                           xFract="0.56915212"
                           y3="7.34378"
                           yFract="0.81868267"
                           z3="6.14565"
                           zFract="0.24833693"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40258"
                           xFract="0.81876094"
                           y3="5.1046"
                           yFract="0.56905947"
                           z3="6.14564"
                           zFract="0.24833688"/>
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                           id="a60"
                           x3="12.69163"
                           xFract="0.81896778"
                           y3="7.34476"
                           yFract="0.81879192"
                           z3="6.30016"
                           zFract="0.24816155"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97898"
                           xFract="0.64392958"
                           y3="5.77485"
                           yFract="0.64377876"
                           z3="8.17896"
                           zFract="0.34719551"/>
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                           id="a62"
                           x3="11.28109"
                           xFract="0.64596583"
                           y3="8.0048"
                           yFract="0.892373"
                           z3="8.33493"
                           zFract="0.34706792"/>
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                           id="a63"
                           x3="12.56154"
                           xFract="0.89262085"
                           y3="5.79197"
                           yFract="0.64568729"
                           z3="8.33564"
                           zFract="0.34710231"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85153"
                           xFract="0.89379483"
                           y3="8.01635"
                           yFract="0.89366059"
                           z3="8.51072"
                           zFract="0.34792002"/>
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                           x3="3.42452"
                           xFract="0.22166221"
                           y3="1.96948"
                           yFract="0.21955711"
                           z3="9.56321"
                           zFract="0.43773069"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a54 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.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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="1.07626"
                           xFract="0.06946472"
                           y3="0.62256"
                           yFract="0.06940283"
                           z3="5.39011"
                           zFract="0.24999617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35861"
                           xFract="0.06965418"
                           y3="2.85137"
                           yFract="0.31786998"
                           z3="5.53813"
                           zFract="0.24955266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64772"
                           xFract="0.31795762"
                           y3="0.62393"
                           yFract="0.06955555"
                           z3="5.53757"
                           zFract="0.24952659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92662"
                           xFract="0.31790133"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.69351"
                           zFract="0.24946909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18762"
                           xFract="0.14120563"
                           y3="1.26523"
                           yFract="0.14104751"
                           z3="7.59332"
                           zFract="0.34959645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51915"
                           xFract="0.14123344"
                           y3="3.58256"
                           yFract="0.39938285"
                           z3="7.75352"
                           zFract="0.34943747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86156"
                           xFract="0.39970134"
                           y3="1.26486"
                           yFract="0.14100626"
                           z3="7.75206"
                           zFract="0.34936591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14248"
                           xFract="0.39637406"
                           y3="3.55451"
                           yFract="0.39625584"
                           z3="7.8380"
                           zFract="0.34589787"/>
                     <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"/>
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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="3.63788"
                           xFract="0.06956091"
                           y3="5.07991"
                           yFract="0.56630703"
                           z3="5.70319"
                           zFract="0.24992192"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92202"
                           xFract="0.06788985"
                           y3="7.34534"
                           yFract="0.81885657"
                           z3="5.82886"
                           zFract="0.24835829"/>
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                           id="a27"
                           x3="6.22145"
                           xFract="0.31796164"
                           y3="5.10402"
                           yFract="0.56899481"
                           z3="5.82964"
                           zFract="0.24838879"/>
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                           id="a28"
                           x3="7.50678"
                           xFract="0.31786553"
                           y3="7.34316"
                           yFract="0.81861355"
                           z3="5.98856"
                           zFract="0.24843336"/>
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                           id="a29"
                           x3="4.81457"
                           xFract="0.14372419"
                           y3="5.79268"
                           yFract="0.64576645"
                           z3="7.86751"
                           zFract="0.34738296"/>
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                           id="a30"
                           x3="6.08287"
                           xFract="0.14358062"
                           y3="8.00303"
                           yFract="0.89217568"
                           z3="8.02006"
                           zFract="0.34722441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39292"
                           xFract="0.39395264"
                           y3="5.77479"
                           yFract="0.64377207"
                           z3="8.02579"
                           zFract="0.34743582"/>
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                           x3="8.68216"
                           xFract="0.39632578"
                           y3="7.97627"
                           yFract="0.88919249"
                           z3="8.14626"
                           zFract="0.3457191"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.21758"
                           xFract="0.56642191"
                           y3="0.62303"
                           yFract="0.06945522"
                           z3="5.70245"
                           zFract="0.24988675"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52511"
                           xFract="0.56905205"
                           y3="2.85172"
                           yFract="0.317909"
                           z3="5.82954"
                           zFract="0.24838394"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82139"
                           xFract="0.81893152"
                           y3="0.60838"
                           yFract="0.06782204"
                           z3="5.82881"
                           zFract="0.24835572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10676"
                           xFract="0.81864602"
                           y3="2.8510"
                           yFract="0.31782873"
                           z3="5.98875"
                           zFract="0.24844245"/>
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                           id="a45"
                           x3="7.42266"
                           xFract="0.64595001"
                           y3="1.28861"
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                           yFract="0.31785326"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0795"
                           xFract="0.0696724"
                           y3="0.62446"
                           yFract="0.06961464"
                           z3="5.38935"
                           zFract="0.24994782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35817"
                           xFract="0.0695911"
                           y3="2.85174"
                           yFract="0.31791123"
                           z3="5.53975"
                           zFract="0.2496297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.3179946"
                           y3="0.62356"
                           yFract="0.06951431"
                           z3="5.53928"
                           zFract="0.24960734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92722"
                           xFract="0.31795322"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.69362"
                           zFract="0.24947236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18378"
                           xFract="0.14095717"
                           y3="1.26302"
                           yFract="0.14080114"
                           z3="7.59243"
                           zFract="0.34956926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51703"
                           xFract="0.14090468"
                           y3="3.58479"
                           yFract="0.39963145"
                           z3="7.75475"
                           zFract="0.34949786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86308"
                           xFract="0.40001375"
                           y3="1.26188"
                           yFract="0.14067405"
                           z3="7.75334"
                           zFract="0.34942685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14115"
                           xFract="0.39628326"
                           y3="3.55383"
                           yFract="0.39618004"
                           z3="7.83546"
                           zFract="0.34578308"/>
                     <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="3.63876"
                           xFract="0.06970706"
                           y3="5.07881"
                           yFract="0.56618441"
                           z3="5.70267"
                           zFract="0.2498967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92115"
                           xFract="0.06779631"
                           y3="7.34551"
                           yFract="0.81887553"
                           z3="5.82608"
                           zFract="0.24822944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22106"
                           xFract="0.31800613"
                           y3="5.10254"
                           yFract="0.56882982"
                           z3="5.82983"
                           zFract="0.24840135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50894"
                           xFract="0.3181193"
                           y3="7.34235"
                           yFract="0.81852325"
                           z3="5.98759"
                           zFract="0.24838275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81494"
                           xFract="0.14380271"
                           y3="5.79191"
                           yFract="0.64568061"
                           z3="7.86352"
                           zFract="0.34719505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08456"
                           xFract="0.14360071"
                           y3="8.00561"
                           yFract="0.8924633"
                           z3="8.01597"
                           zFract="0.34702238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39159"
                           xFract="0.39385517"
                           y3="5.77423"
                           yFract="0.64370964"
                           z3="8.02468"
                           zFract="0.34738825"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68312"
                           xFract="0.39628031"
                           y3="7.97876"
                           yFract="0.88947007"
                           z3="8.14926"
                           zFract="0.34585362"/>
                     <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="6.21697"
                           xFract="0.5662902"
                           y3="0.62434"
                           yFract="0.06960126"
                           z3="5.70224"
                           zFract="0.24987642"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52365"
                           xFract="0.56888538"
                           y3="2.85218"
                           yFract="0.31796028"
                           z3="5.82973"
                           zFract="0.24839634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82127"
                           xFract="0.81897156"
                           y3="0.60745"
                           yFract="0.06771837"
                           z3="5.82595"
                           zFract="0.24822277"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10722"
                           xFract="0.81857165"
                           y3="2.85314"
                           yFract="0.3180673"
                           z3="5.98774"
                           zFract="0.24838993"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42225"
                           xFract="0.6458915"
                           y3="1.28895"
                           yFract="0.14369181"
                           z3="7.86267"
                           zFract="0.34715199"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68962"
                           xFract="0.64383105"
                           y3="3.5322"
                           yFract="0.39376873"
                           z3="8.02484"
                           zFract="0.34739475"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97349"
                           xFract="0.89260587"
                           y3="1.28715"
                           yFract="0.14349114"
                           z3="8.01613"
                           zFract="0.34702894"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2447"
                           xFract="0.88964441"
                           y3="3.55331"
                           yFract="0.39612207"
                           z3="8.14981"
                           zFract="0.34587907"/>
                     <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="8.80982"
                           xFract="0.56845953"
                           y3="5.09872"
                           yFract="0.56840397"
                           z3="5.99367"
                           zFract="0.24866282"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10444"
                           xFract="0.56893713"
                           y3="7.3437"
                           yFract="0.81867375"
                           z3="6.14615"
                           zFract="0.24836718"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40148"
                           xFract="0.81876123"
                           y3="5.10268"
                           yFract="0.56884543"
                           z3="6.14619"
                           zFract="0.2483692"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69173"
                           xFract="0.81896467"
                           y3="7.34499"
                           yFract="0.81881756"
                           z3="6.29899"
                           zFract="0.24810572"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97912"
                           xFract="0.64393035"
                           y3="5.77508"
                           yFract="0.6438044"
                           z3="8.17967"
                           zFract="0.3472282"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27806"
                           xFract="0.64574457"
                           y3="8.00351"
                           yFract="0.89222919"
                           z3="8.33145"
                           zFract="0.34691473"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55874"
                           xFract="0.8924357"
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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.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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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                           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"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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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"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62484"
                           yFract="0.069657"
                           z3="5.38921"
                           zFract="0.24993874"/>
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                           xFract="0.06957796"
                           y3="2.85182"
                           yFract="0.31792014"
                           z3="5.54007"
                           zFract="0.24964491"/>
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                           xFract="0.31800235"
                           y3="0.62349"
                           yFract="0.0695065"
                           z3="5.53961"
                           zFract="0.2496229"/>
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                           x3="4.92734"
                           xFract="0.31796371"
                           y3="2.85129"
                           yFract="0.31786106"
                           z3="5.69364"
                           zFract="0.24947293"/>
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                           y3="1.26258"
                           yFract="0.14075209"
                           z3="7.59226"
                           zFract="0.34956417"/>
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                           xFract="0.14084117"
                           y3="3.58522"
                           yFract="0.39967938"
                           z3="7.75499"
                           zFract="0.34950964"/>
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                           xFract="0.40007552"
                           y3="1.26129"
                           yFract="0.14060828"
                           z3="7.75359"
                           zFract="0.34943876"/>
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                           xFract="0.39626534"
                           y3="3.5537"
                           yFract="0.39616554"
                           z3="7.83496"
                           zFract="0.34576047"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           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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                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.07859"
                           yFract="0.56615988"
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                           yFract="0.81887999"
                           z3="5.82554"
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                           xFract="0.3180145"
                           y3="5.10225"
                           yFract="0.56879749"
                           z3="5.82986"
                           zFract="0.24840348"/>
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                           xFract="0.31816879"
                           y3="7.34219"
                           yFract="0.81850541"
                           z3="5.9874"
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                           yFract="0.64566388"
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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.18">
                  <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="1.08117"
                           xFract="0.06977941"
                           y3="0.62544"
                           yFract="0.06972389"
                           z3="5.38725"
                           zFract="0.24984235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0696076"
                           y3="2.8520"
                           yFract="0.31794021"
                           z3="5.53925"
                           zFract="0.24960476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64824"
                           xFract="0.31801844"
                           y3="0.62374"
                           yFract="0.06953437"
                           z3="5.53888"
                           zFract="0.24958717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92685"
                           xFract="0.31793356"
                           y3="2.85098"
                           yFract="0.3178265"
                           z3="5.69356"
                           zFract="0.24947109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18354"
                           xFract="0.14093952"
                           y3="1.26292"
                           yFract="0.14078999"
                           z3="7.5931"
                           zFract="0.34960171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5160"
                           xFract="0.14082566"
                           y3="3.58442"
                           yFract="0.3995902"
                           z3="7.75569"
                           zFract="0.34954577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8625"
                           xFract="0.40000544"
                           y3="1.26102"
                           yFract="0.14057818"
                           z3="7.75424"
                           zFract="0.3494724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14021"
                           xFract="0.39622238"
                           y3="3.55329"
                           yFract="0.39611984"
                           z3="7.83522"
                           zFract="0.34577538"/>
                     <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="3.63851"
                           xFract="0.06971954"
                           y3="5.07815"
                           yFract="0.56611083"
                           z3="5.70137"
                           zFract="0.24983723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92235"
                           xFract="0.06793175"
                           y3="7.34516"
                           yFract="0.81883651"
                           z3="5.82459"
                           zFract="0.24815631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22119"
                           xFract="0.31805035"
                           y3="5.10197"
                           yFract="0.56876628"
                           z3="5.82926"
                           zFract="0.24837505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51003"
                           xFract="0.31822578"
                           y3="7.34233"
                           yFract="0.81852102"
                           z3="5.98725"
                           zFract="0.2483636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81476"
                           xFract="0.14376199"
                           y3="5.79233"
                           yFract="0.64572743"
                           z3="7.8599"
                           zFract="0.34702419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0854"
                           xFract="0.1436969"
                           y3="8.00534"
                           yFract="0.8924332"
                           z3="8.01328"
                           zFract="0.34689357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39146"
                           xFract="0.39382816"
                           y3="5.77449"
                           yFract="0.64373863"
                           z3="8.02375"
                           zFract="0.34734434"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6827"
                           xFract="0.39620528"
                           y3="7.97938"
                           yFract="0.88953919"
                           z3="8.14991"
                           zFract="0.34588444"/>
                     <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="6.2163"
                           xFract="0.56620933"
                           y3="0.62463"
                           yFract="0.06963359"
                           z3="5.70099"
                           zFract="0.24981893"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52327"
                           xFract="0.56883032"
                           y3="2.85251"
                           yFract="0.31799707"
                           z3="5.82921"
                           zFract="0.24837237"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82163"
                           xFract="0.81894361"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.82444"
                           zFract="0.24814865"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10776"
                           xFract="0.81857498"
                           y3="2.85402"
                           yFract="0.3181654"
                           z3="5.98733"
                           zFract="0.24836757"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42258"
                           xFract="0.64595283"
                           y3="1.28842"
                           yFract="0.14363272"
                           z3="7.85913"
                           zFract="0.34698501"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68988"
                           xFract="0.6438784"
                           y3="3.5318"
                           yFract="0.39372414"
                           z3="8.02381"
                           zFract="0.34734611"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97357"
                           xFract="0.89256752"
                           y3="1.28798"
                           yFract="0.14358367"
                           z3="8.01339"
                           zFract="0.34689813"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2451"
                           xFract="0.88973138"
                           y3="3.55244"
                           yFract="0.39602508"
                           z3="8.15049"
                           zFract="0.34591143"/>
                     <atom elementType="Cu"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           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"/>
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                           x3="11.52189"
                           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"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.81014"
                           xFract="0.56848436"
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                           yFract="0.56841623"
                           z3="5.9939"
                           zFract="0.24867256"/>
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                           id="a58"
                           x3="10.10287"
                           xFract="0.56880036"
                           y3="7.34343"
                           yFract="0.81864365"
                           z3="6.14553"
                           zFract="0.24834293"/>
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                           x3="11.40038"
                           xFract="0.81872542"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="6.14561"
                           zFract="0.24834714"/>
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                           id="a60"
                           x3="12.69091"
                           xFract="0.81890762"
                           y3="7.34459"
                           yFract="0.81877296"
                           z3="6.2984"
                           zFract="0.24808093"/>
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                           x3="9.97792"
                           xFract="0.64385155"
                           y3="5.77441"
                           yFract="0.64372971"
                           z3="8.18026"
                           zFract="0.3472606"/>
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                           id="a62"
                           x3="11.27702"
                           xFract="0.64570013"
                           y3="8.0025"
                           yFract="0.8921166"
                           z3="8.32986"
                           zFract="0.34684445"/>
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                           id="a63"
                           x3="12.55721"
                           xFract="0.89229836"
                           y3="5.79024"
                           yFract="0.64549443"
                           z3="8.33017"
                           zFract="0.34685978"/>
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                           x3="13.85265"
                           xFract="0.89387533"
                           y3="8.01685"
                           yFract="0.89371633"
                           z3="8.49634"
                           zFract="0.34723794"/>
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                           x3="3.41704"
                           xFract="0.22104578"
                           y3="1.96756"
                           yFract="0.21934307"
                           z3="9.56801"
                           zFract="0.4379818"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" 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.19">
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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="1.08196"
                           xFract="0.06982968"
                           y3="0.62591"
                           yFract="0.06977628"
                           z3="5.38573"
                           zFract="0.24976762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.06962979"
                           y3="2.85214"
                           yFract="0.31795582"
                           z3="5.53861"
                           zFract="0.24957346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64848"
                           xFract="0.31803053"
                           y3="0.62394"
                           yFract="0.06955667"
                           z3="5.53831"
                           zFract="0.24955927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92647"
                           xFract="0.31791071"
                           y3="2.85073"
                           yFract="0.31779863"
                           z3="5.6935"
                           zFract="0.24946977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18395"
                           xFract="0.14096471"
                           y3="1.26318"
                           yFract="0.14081897"
                           z3="7.59375"
                           zFract="0.34963074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51551"
                           xFract="0.14081273"
                           y3="3.5838"
                           yFract="0.39952108"
                           z3="7.75622"
                           zFract="0.34957321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86183"
                           xFract="0.39995234"
                           y3="1.26081"
                           yFract="0.14055477"
                           z3="7.75474"
                           zFract="0.34949825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13967"
                           xFract="0.39618795"
                           y3="3.55297"
                           yFract="0.39608416"
                           z3="7.83541"
                           zFract="0.34578643"/>
                     <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="3.63818"
                           xFract="0.06970708"
                           y3="5.0778"
                           yFract="0.56607181"
                           z3="5.70045"
                           zFract="0.24979538"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9234"
                           xFract="0.06804935"
                           y3="7.34487"
                           yFract="0.81880418"
                           z3="5.82386"
                           zFract="0.24811934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22136"
                           xFract="0.318079"
                           y3="5.10175"
                           yFract="0.56874175"
                           z3="5.82879"
                           zFract="0.24835277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51055"
                           xFract="0.31827049"
                           y3="7.34243"
                           yFract="0.81853217"
                           z3="5.98714"
                           zFract="0.24835675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81457"
                           xFract="0.14371919"
                           y3="5.79277"
                           yFract="0.64577648"
                           z3="7.8577"
                           zFract="0.34692027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0858"
                           xFract="0.14376833"
                           y3="8.00475"
                           yFract="0.89236743"
                           z3="8.01182"
                           zFract="0.34682457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39156"
                           xFract="0.39382173"
                           y3="5.77478"
                           yFract="0.64377096"
                           z3="8.0232"
                           zFract="0.34731764"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68222"
                           xFract="0.39615277"
                           y3="7.97949"
                           yFract="0.88955145"
                           z3="8.14997"
                           zFract="0.34588847"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21587"
                           xFract="0.56616666"
                           y3="0.62465"
                           yFract="0.06963582"
                           z3="5.70006"
                           zFract="0.24977629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5232"
                           xFract="0.568813"
                           y3="2.8527"
                           yFract="0.31801825"
                           z3="5.82878"
                           zFract="0.24835198"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82194"
                           xFract="0.81891694"
                           y3="0.6096"
                           yFract="0.06795805"
                           z3="5.82371"
                           zFract="0.24811163"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10811"
                           xFract="0.81858938"
                           y3="2.85437"
                           yFract="0.31820442"
                           z3="5.98717"
                           zFract="0.24835843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4229"
                           xFract="0.6460093"
                           y3="1.28796"
                           yFract="0.14358144"
                           z3="7.85698"
                           zFract="0.34688349"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69021"
                           xFract="0.64391863"
                           y3="3.53165"
                           yFract="0.39370741"
                           z3="8.02319"
                           zFract="0.34731617"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97319"
                           xFract="0.89249635"
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                           yFract="0.14365279"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08188"
                           xFract="0.06983305"
                           y3="0.62571"
                           yFract="0.06975399"
                           z3="5.3858"
                           zFract="0.24977148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35906"
                           xFract="0.06966381"
                           y3="2.85198"
                           yFract="0.31793798"
                           z3="5.53822"
                           zFract="0.24955459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64831"
                           xFract="0.31800077"
                           y3="0.62418"
                           yFract="0.06958342"
                           z3="5.53802"
                           zFract="0.24954568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92615"
                           xFract="0.317882"
                           y3="2.85069"
                           yFract="0.31779417"
                           z3="5.69426"
                           zFract="0.2495066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18429"
                           xFract="0.14098869"
                           y3="1.26334"
                           yFract="0.14083681"
                           z3="7.59342"
                           zFract="0.34961393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51557"
                           xFract="0.14086906"
                           y3="3.58289"
                           yFract="0.39941964"
                           z3="7.75611"
                           zFract="0.34956937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86048"
                           xFract="0.39978686"
                           y3="1.26144"
                           yFract="0.140625"
                           z3="7.75517"
                           zFract="0.34952137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13978"
                           xFract="0.39619969"
                           y3="3.55295"
                           yFract="0.39608193"
                           z3="7.83602"
                           zFract="0.34581491"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63731"
                           xFract="0.06962354"
                           y3="5.07779"
                           yFract="0.5660707"
                           z3="5.69991"
                           zFract="0.24977245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06810613"
                           y3="7.34524"
                           yFract="0.81884543"
                           z3="5.82198"
                           zFract="0.24802777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22212"
                           xFract="0.31817134"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="5.82804"
                           zFract="0.24831578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51032"
                           xFract="0.31823604"
                           y3="7.34265"
                           yFract="0.81855669"
                           z3="5.98641"
                           zFract="0.24832263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81362"
                           xFract="0.14364735"
                           y3="5.79241"
                           yFract="0.64573635"
                           z3="7.85536"
                           zFract="0.34681328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08532"
                           xFract="0.14372304"
                           y3="8.00473"
                           yFract="0.8923652"
                           z3="8.01048"
                           zFract="0.34676281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39149"
                           xFract="0.39383606"
                           y3="5.7744"
                           yFract="0.6437286"
                           z3="8.02262"
                           zFract="0.34729113"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68165"
                           xFract="0.39611877"
                           y3="7.97911"
                           yFract="0.88950909"
                           z3="8.1491"
                           zFract="0.34584973"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21552"
                           xFract="0.56618447"
                           y3="0.62372"
                           yFract="0.06953214"
                           z3="5.69937"
                           zFract="0.24974632"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52327"
                           xFract="0.56877701"
                           y3="2.85347"
                           yFract="0.31810409"
                           z3="5.82805"
                           zFract="0.24831608"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82274"
                           xFract="0.81896872"
                           y3="0.61006"
                           yFract="0.06800933"
                           z3="5.82185"
                           zFract="0.24802085"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10821"
                           xFract="0.81861848"
                           y3="2.85402"
                           yFract="0.3181654"
                           z3="5.98644"
                           zFract="0.2483243"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42212"
                           xFract="0.64596112"
                           y3="1.28747"
                           yFract="0.14352682"
                           z3="7.85507"
                           zFract="0.3467965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68982"
                           xFract="0.64387149"
                           y3="3.53182"
                           yFract="0.39372637"
                           z3="8.0226"
                           zFract="0.3472892"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97308"
                           xFract="0.89251737"
                           y3="1.28803"
                           yFract="0.14358925"
                           z3="8.01067"
                           zFract="0.34677122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24442"
                           xFract="0.88971952"
                           y3="3.55147"
                           yFract="0.39591694"
                           z3="8.14955"
                           zFract="0.34587069"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           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="8.80985"
                           xFract="0.56846521"
                           y3="5.09867"
                           yFract="0.56839839"
                           z3="5.99385"
                           zFract="0.2486713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10196"
                           xFract="0.56875793"
                           y3="7.34261"
                           yFract="0.81855223"
                           z3="6.1446"
                           zFract="0.24830308"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39907"
                           xFract="0.81862822"
                           y3="5.10088"
                           yFract="0.56864476"
                           z3="6.14469"
                           zFract="0.24830843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68955"
                           xFract="0.81881392"
                           y3="7.34391"
                           yFract="0.81869716"
                           z3="6.29727"
                           zFract="0.24803271"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.64373165"
                           y3="5.77314"
                           yFract="0.64358813"
                           z3="8.18059"
                           zFract="0.34728396"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27626"
                           xFract="0.64565387"
                           y3="8.00201"
                           yFract="0.89206197"
                           z3="8.32913"
                           zFract="0.34681305"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55642"
                           xFract="0.89225642"
                           y3="5.78962"
                           yFract="0.64542532"
                           z3="8.32911"
                           zFract="0.34681312"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85254"
                           xFract="0.89387969"
                           y3="8.01658"
                           yFract="0.89368623"
                           z3="8.49028"
                           zFract="0.34695298"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.41081"
                           xFract="0.22051075"
                           y3="1.96635"
                           yFract="0.21920818"
                           z3="9.57101"
                           zFract="0.43814325"/>
                  </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"/>
                     <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 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
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                     <bond atomRefs2="a14 a29" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a15 a65" order="S"/>
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                     <bond atomRefs2="a16 a46" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="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>
            </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">-88.12920512</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.16653155</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-88.14164727</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5803</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1879503E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        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="1.08188349"
                        xFract="0.06983344"
                        y3="0.62570903"
                        yFract="0.06975388"
                        z3="5.38580243"
                        zFract="0.24977159"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35905946"
                        xFract="0.06966398"
                        y3="2.85197585"
                        yFract="0.31793752"
                        z3="5.53822242"
                        zFract="0.24955471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64831024"
                        xFract="0.31800097"
                        y3="0.62417685"
                        yFract="0.06958307"
                        z3="5.53801555"
                        zFract="0.24954548"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92615389"
                        xFract="0.31788236"
                        y3="2.85069029"
                        yFract="0.3177942"
                        z3="5.69425661"
                        zFract="0.24950642"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18429109"
                        xFract="0.14098886"
                        y3="1.26333886"
                        yFract="0.14083668"
                        z3="7.5934181"
                        zFract="0.34961384"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51556586"
                        xFract="0.14086875"
                        y3="3.5828884"
                        yFract="0.39941946"
                        z3="7.75611388"
                        zFract="0.34956957"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.86047848"
                        xFract="0.39978652"
                        y3="1.26144351"
                        yFract="0.14062539"
                        z3="7.75516668"
                        zFract="0.34952121"/>
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                  <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>
         </module>
      </module>
   </module>
</module>
