<?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">2025-08-10T17:25:29.000</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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                        x3="7.34199468"
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                        y3="4.24857737"
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                        id="a67"
                        x3="11.14561709"
                        xFract="0.71915829"
                        y3="6.45093446"
                        yFract="0.71914848"
                        z3="10.18653013"
                        zFract="0.43735614"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a8 a38" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
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                        x3="7.36979139"
                        xFract="0.64124602"
                        y3="1.28128919"
                        yFract="0.14283778"
                        z3="7.85001033"
                        zFract="0.34671926"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.74015421"
                        xFract="0.64858366"
                        y3="3.53458178"
                        yFract="0.39403425"
                        z3="8.02945537"
                        zFract="0.34746257"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00570423"
                        xFract="0.89396434"
                        y3="1.31876309"
                        yFract="0.14701536"
                        z3="8.07200222"
                        zFract="0.34951754"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28559527"
                        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"/>
                  <atom elementType="Cl"
                        id="a66"
                        x3="7.34199469"
                        xFract="0.47378225"
                        y3="4.24857735"
                        yFract="0.47363029"
                        z3="9.81220429"
                        zFract="0.43436041"/>
                  <atom elementType="Cl"
                        id="a67"
                        x3="11.14561707"
                        xFract="0.71915829"
                        y3="6.45093446"
                        yFract="0.71914848"
                        z3="10.18653019"
                        zFract="0.43735614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
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                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 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"/>
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                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" 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="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu64">
                  <atomArray count="3 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</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">725.0000</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 3</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">
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            </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="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"
                           zFract="0.05000384"/>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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"
                           zFract="0.1500041"/>
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                           id="a6"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
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                           id="a10"
                           x3="2.36643"
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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"
                           x3="4.95171"
                           xFract="0.31953477"
                           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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                           x3="5.1870"
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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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                           id="a20"
                           x3="9.06156"
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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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6256"
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.06003"
                           xFract="0.06840841"
                           y3="0.61333"
                           yFract="0.06837387"
                           z3="5.42315"
                           zFract="0.25161624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36641"
                           xFract="0.07063362"
                           y3="2.84731"
                           yFract="0.31741737"
                           z3="5.50575"
                           zFract="0.24801023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64779"
                           xFract="0.31746849"
                           y3="0.63286"
                           yFract="0.07055107"
                           z3="5.50535"
                           zFract="0.24799231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95169"
                           xFract="0.31953339"
                           y3="2.86541"
                           yFract="0.31943515"
                           z3="5.70507"
                           zFract="0.249918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20464"
                           xFract="0.14227723"
                           y3="1.27556"
                           yFract="0.14219909"
                           z3="7.58581"
                           zFract="0.34917599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50162"
                           xFract="0.14156524"
                           y3="3.54607"
                           yFract="0.39531495"
                           z3="7.73547"
                           zFract="0.34869795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82205"
                           xFract="0.39574829"
                           y3="1.26727"
                           yFract="0.14127493"
                           z3="7.7328"
                           zFract="0.34856779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09756"
                           xFract="0.39341073"
                           y3="3.52968"
                           yFract="0.3934878"
                           z3="7.8597"
                           zFract="0.3470921"/>
                     <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="3.62491"
                           xFract="0.06784404"
                           y3="5.08825"
                           yFract="0.56723677"
                           z3="5.72678"
                           zFract="0.25105767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91752"
                           xFract="0.06710446"
                           y3="7.35165"
                           yFract="0.81956001"
                           z3="5.84512"
                           zFract="0.24912739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21849"
                           xFract="0.31776547"
                           y3="5.1024"
                           yFract="0.56881421"
                           z3="5.83519"
                           zFract="0.24866172"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49352"
                           xFract="0.31749002"
                           y3="7.32684"
                           yFract="0.8167942"
                           z3="6.00304"
                           zFract="0.2491816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78291"
                           xFract="0.14280507"
                           y3="5.75412"
                           yFract="0.64146779"
                           z3="7.85045"
                           zFract="0.34673434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12549"
                           xFract="0.14682973"
                           y3="8.01871"
                           yFract="0.89392369"
                           z3="8.06987"
                           zFract="0.34942376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41639"
                           xFract="0.39379187"
                           y3="5.81854"
                           yFract="0.64864931"
                           z3="8.02992"
                           zFract="0.34748975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6810"
                           xFract="0.39343598"
                           y3="8.02629"
                           yFract="0.8947687"
                           z3="8.09323"
                           zFract="0.34313856"/>
                     <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="6.21895"
                           xFract="0.56739286"
                           y3="0.60793"
                           yFract="0.06777188"
                           z3="5.72544"
                           zFract="0.25099199"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52223"
                           xFract="0.56885418"
                           y3="2.85027"
                           yFract="0.31774735"
                           z3="5.8360"
                           zFract="0.24869926"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82524"
                           xFract="0.81968073"
                           y3="0.60159"
                           yFract="0.0670651"
                           z3="5.84447"
                           zFract="0.24909431"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08643"
                           xFract="0.81689852"
                           y3="2.84708"
                           yFract="0.31739173"
                           z3="6.00311"
                           zFract="0.24918473"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37287"
                           xFract="0.64159355"
                           y3="1.28039"
                           yFract="0.14273754"
                           z3="7.84952"
                           zFract="0.34668876"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74037"
                           xFract="0.64873789"
                           y3="3.53218"
                           yFract="0.3937665"
                           z3="8.02955"
                           zFract="0.34747042"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00384"
                           xFract="0.89390036"
                           y3="1.31667"
                           yFract="0.14678203"
                           z3="8.07074"
                           zFract="0.3494669"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28498"
                           xFract="0.89498853"
                           y3="3.52719"
                           yFract="0.39321022"
                           z3="8.09465"
                           zFract="0.34320569"/>
                     <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="8.82076"
                           xFract="0.56916331"
                           y3="5.10509"
                           yFract="0.56911409"
                           z3="6.00841"
                           zFract="0.2493156"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11263"
                           xFract="0.56985709"
                           y3="7.34139"
                           yFract="0.81841623"
                           z3="6.1375"
                           zFract="0.24793957"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40351"
                           xFract="0.81851932"
                           y3="5.11057"
                           yFract="0.569725"
                           z3="6.13825"
                           zFract="0.24797579"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70046"
                           xFract="0.81950535"
                           y3="7.35045"
                           yFract="0.81942624"
                           z3="6.3433"
                           zFract="0.25016061"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97521"
                           xFract="0.64368455"
                           y3="5.7727"
                           yFract="0.64353908"
                           z3="8.1790"
                           zFract="0.34721187"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24549"
                           xFract="0.64119794"
                           y3="8.02869"
                           yFract="0.89503625"
                           z3="8.36372"
                           zFract="0.34848818"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56443"
                           xFract="0.89527139"
                           y3="5.74927"
                           yFract="0.64092711"
                           z3="8.36433"
                           zFract="0.34851801"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86857"
                           xFract="0.89490334"
                           y3="8.02605"
                           yFract="0.89474195"
                           z3="8.5458"
                           zFract="0.34950866"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43817"
                           xFract="0.22263794"
                           y3="1.97567"
                           yFract="0.22024717"
                           z3="9.5672"
                           zFract="0.43786909"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.3412"
                           xFract="0.47373028"
                           y3="4.24813"
                           yFract="0.47358042"
                           z3="9.81471"
                           zFract="0.43448159"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.14513"
                           xFract="0.719127"
                           y3="6.45065"
                           yFract="0.71911677"
                           z3="10.18765"
                           zFract="0.43741082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06331"
                           xFract="0.06862107"
                           y3="0.61521"
                           yFract="0.06858345"
                           z3="5.41794"
                           zFract="0.25135799"/>
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                           x3="2.36634"
                           xFract="0.07064574"
                           y3="2.84697"
                           yFract="0.31737947"
                           z3="5.50586"
                           zFract="0.24801619"/>
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                           x3="3.6475"
                           xFract="0.31743546"
                           y3="0.63295"
                           yFract="0.0705611"
                           z3="5.50541"
                           zFract="0.24799583"/>
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                           id="a12"
                           x3="4.9516"
                           xFract="0.31952636"
                           y3="2.86538"
                           yFract="0.31943181"
                           z3="5.70422"
                           zFract="0.24987823"/>
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                           x3="2.20298"
                           xFract="0.14217285"
                           y3="1.27455"
                           yFract="0.1420865"
                           z3="7.58681"
                           zFract="0.34922962"/>
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                           x3="3.50249"
                           xFract="0.14155827"
                           y3="3.54771"
                           yFract="0.39549778"
                           z3="7.7357"
                           zFract="0.34870354"/>
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                           x3="4.82395"
                           xFract="0.39593529"
                           y3="1.26721"
                           yFract="0.14126824"
                           z3="7.73303"
                           zFract="0.34857325"/>
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                           x3="6.09706"
                           xFract="0.39338349"
                           y3="3.5293"
                           yFract="0.39344544"
                           z3="7.85965"
                           zFract="0.34709182"/>
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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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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08763"
                           yFract="0.56716766"
                           z3="5.72473"
                           zFract="0.25096797"/>
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                           xFract="0.06731793"
                           y3="7.34986"
                           yFract="0.81936046"
                           z3="5.84715"
                           zFract="0.24922268"/>
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                           xFract="0.3180238"
                           y3="5.10116"
                           yFract="0.56867598"
                           z3="5.83451"
                           zFract="0.24862607"/>
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                           xFract="0.31760421"
                           y3="7.32642"
                           yFract="0.81674738"
                           z3="6.00221"
                           zFract="0.24914046"/>
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                           x3="4.78514"
                           xFract="0.14250641"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="7.84895"
                           zFract="0.34664172"/>
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                           xFract="0.14613706"
                           y3="8.01684"
                           yFract="0.89371522"
                           z3="8.06616"
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                           xFract="0.39299095"
                           y3="5.82271"
                           yFract="0.64911418"
                           z3="8.03015"
                           zFract="0.34751063"/>
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                           xFract="0.39325421"
                           y3="8.02549"
                           yFract="0.89467952"
                           z3="8.0942"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
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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>
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                           zFract="0.05000413"/>
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                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           z3="3.80624"
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                           y3="2.84628"
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                           y3="0.63311"
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                           z3="5.50554"
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                           xFract="0.31951381"
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                           z3="7.73615"
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                           z3="7.73349"
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                           y3="3.52854"
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                           z3="7.85955"
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                           zFract="0.05000415"/>
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0673534"
                           y3="5.08638"
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                           z3="5.72063"
                           zFract="0.25078857"/>
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                           xFract="0.0677443"
                           y3="7.34629"
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                           y3="5.09869"
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                           y3="7.32557"
                           yFract="0.81665262"
                           z3="6.00055"
                           zFract="0.24905816"/>
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                           z3="7.84594"
                           zFract="0.34645598"/>
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                           xFract="0.1447513"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.05874"
                           zFract="0.34897973"/>
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                           y3="5.83106"
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                           z3="8.03062"
                           zFract="0.34755281"/>
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                           xFract="0.39289067"
                           y3="8.02389"
                           yFract="0.89450115"
                           z3="8.09616"
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                           yFract="0.16843362"
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                           y3="3.75345"
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                           xFract="0.91843449"
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                           z3="1.90692"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
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               <molecule id="calculation.position.6">
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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="1.08299"
                           xFract="0.06989981"
                           y3="0.62644"
                           yFract="0.06983537"
                           z3="5.38664"
                           zFract="0.24980667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36594"
                           xFract="0.07072146"
                           y3="2.84491"
                           yFract="0.31714982"
                           z3="5.50653"
                           zFract="0.24805237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64575"
                           xFract="0.31723909"
                           y3="0.63344"
                           yFract="0.07061572"
                           z3="5.5058"
                           zFract="0.24801844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95108"
                           xFract="0.31948775"
                           y3="2.86517"
                           yFract="0.3194084"
                           z3="5.6991"
                           zFract="0.24963868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19304"
                           xFract="0.14154686"
                           y3="1.26852"
                           yFract="0.14141428"
                           z3="7.59285"
                           zFract="0.34955316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50775"
                           xFract="0.1415203"
                           y3="3.55755"
                           yFract="0.39659474"
                           z3="7.73707"
                           zFract="0.34873653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83533"
                           xFract="0.39705532"
                           y3="1.26685"
                           yFract="0.14122811"
                           z3="7.73442"
                           zFract="0.34860655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09403"
                           xFract="0.39321721"
                           y3="3.52702"
                           yFract="0.39319126"
                           z3="7.85934"
                           zFract="0.34708975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.61056"
                           xFract="0.06669902"
                           y3="5.08389"
                           yFract="0.56675072"
                           z3="5.71243"
                           zFract="0.25042976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92578"
                           xFract="0.0685976"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.85932"
                           zFract="0.24979397"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2322"
                           xFract="0.31957109"
                           y3="5.09375"
                           yFract="0.56784991"
                           z3="5.83041"
                           zFract="0.24841123"/>
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                           id="a28"
                           x3="7.50011"
                           xFract="0.31829253"
                           y3="7.32386"
                           yFract="0.81646199"
                           z3="5.99724"
                           zFract="0.2488941"/>
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                           id="a29"
                           x3="4.79852"
                           xFract="0.14071336"
                           y3="5.81896"
                           yFract="0.64869613"
                           z3="7.83993"
                           zFract="0.346085"/>
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                           id="a30"
                           x3="6.0678"
                           xFract="0.14198117"
                           y3="8.0056"
                           yFract="0.89246219"
                           z3="8.04389"
                           zFract="0.34838717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37518"
                           xFract="0.3881857"
                           y3="5.84776"
                           yFract="0.65190675"
                           z3="8.03156"
                           zFract="0.34763719"/>
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                           id="a32"
                           x3="8.66462"
                           xFract="0.39216359"
                           y3="8.02069"
                           yFract="0.89414442"
                           z3="8.10008"
                           zFract="0.34351815"/>
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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"/>
                     <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="6.20771"
                           xFract="0.56689387"
                           y3="0.59735"
                           yFract="0.06659242"
                           z3="5.71183"
                           zFract="0.25040038"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52139"
                           xFract="0.56787227"
                           y3="2.86649"
                           yFract="0.31955555"
                           z3="5.83034"
                           zFract="0.24840773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8182"
                           xFract="0.81827776"
                           y3="0.6146"
                           yFract="0.06851545"
                           z3="5.85932"
                           zFract="0.24979307"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08662"
                           xFract="0.81646653"
                           y3="2.85519"
                           yFract="0.31829583"
                           z3="5.99768"
                           zFract="0.24891461"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43757"
                           xFract="0.64889895"
                           y3="1.26146"
                           yFract="0.14062723"
                           z3="7.83928"
                           zFract="0.34605087"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74487"
                           xFract="0.65197331"
                           y3="3.48175"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.07759"
                           xFract="0.06954775"
                           y3="0.62338"
                           yFract="0.06949424"
                           z3="5.39481"
                           zFract="0.25021257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3658"
                           xFract="0.07064463"
                           y3="2.84605"
                           yFract="0.31727691"
                           z3="5.50775"
                           zFract="0.24810839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.31735955"
                           y3="0.63282"
                           yFract="0.07054661"
                           z3="5.50712"
                           zFract="0.24807915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95097"
                           xFract="0.31948212"
                           y3="2.86508"
                           yFract="0.31939837"
                           z3="5.70069"
                           zFract="0.24971412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19402"
                           xFract="0.14160827"
                           y3="1.26912"
                           yFract="0.14148116"
                           z3="7.59168"
                           zFract="0.34949416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50736"
                           xFract="0.14158644"
                           y3="3.55568"
                           yFract="0.39638627"
                           z3="7.73728"
                           zFract="0.34875068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83337"
                           xFract="0.39682588"
                           y3="1.26757"
                           yFract="0.14130837"
                           z3="7.73472"
                           zFract="0.34862515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09707"
                           xFract="0.39340834"
                           y3="3.52887"
                           yFract="0.3933975"
                           z3="7.86182"
                           zFract="0.34719482"/>
                     <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="3.61537"
                           xFract="0.067114"
                           y3="5.08479"
                           yFract="0.56685105"
                           z3="5.71648"
                           zFract="0.25060534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92362"
                           xFract="0.06817168"
                           y3="7.34305"
                           yFract="0.81860129"
                           z3="5.85001"
                           zFract="0.24935471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22831"
                           xFract="0.31911454"
                           y3="5.0952"
                           yFract="0.56801156"
                           z3="5.83157"
                           zFract="0.24847473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49908"
                           xFract="0.31812077"
                           y3="7.32516"
                           yFract="0.81660691"
                           z3="5.99818"
                           zFract="0.24893922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79467"
                           xFract="0.14128635"
                           y3="5.80194"
                           yFract="0.64679875"
                           z3="7.84155"
                           zFract="0.34620091"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08251"
                           xFract="0.14301827"
                           y3="8.01253"
                           yFract="0.89323474"
                           z3="8.04801"
                           zFract="0.34852741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38498"
                           xFract="0.38978106"
                           y3="5.83609"
                           yFract="0.65060578"
                           z3="8.0348"
                           zFract="0.34778117"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66746"
                           xFract="0.39233428"
                           y3="8.02256"
                           yFract="0.89435288"
                           z3="8.09896"
                           zFract="0.34345403"/>
                     <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="6.21094"
                           xFract="0.56699286"
                           y3="0.60119"
                           yFract="0.0670205"
                           z3="5.71565"
                           zFract="0.25056476"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52077"
                           xFract="0.56804279"
                           y3="2.86234"
                           yFract="0.31909291"
                           z3="5.8317"
                           zFract="0.24848057"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82061"
                           xFract="0.81871729"
                           y3="0.61088"
                           yFract="0.06810074"
                           z3="5.84983"
                           zFract="0.24934488"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08742"
                           xFract="0.81664492"
                           y3="2.85337"
                           yFract="0.31809294"
                           z3="5.99852"
                           zFract="0.24895495"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42064"
                           xFract="0.6469731"
                           y3="1.26667"
                           yFract="0.14120804"
                           z3="7.84091"
                           zFract="0.34616787"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73972"
                           xFract="0.6506814"
                           y3="3.49605"
                           yFract="0.38973874"
                           z3="8.03476"
                           zFract="0.34777829"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97785"
                           xFract="0.89330499"
                           y3="1.28215"
                           yFract="0.14293375"
                           z3="8.04847"
                           zFract="0.34854953"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27506"
                           xFract="0.89455494"
                           y3="3.51773"
                           yFract="0.39215562"
                           z3="8.10022"
                           zFract="0.34351274"/>
                     <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="8.82139"
                           xFract="0.56920588"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="6.00813"
                           zFract="0.24930003"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.57004762"
                           y3="7.33963"
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                  <formula concise="Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.14150792"
                           z3="7.73706"
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                           yFract="0.39375089"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08383"
                           xFract="0.06994991"
                           y3="0.6270"
                           yFract="0.0698978"
                           z3="5.38316"
                           zFract="0.24963923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36464"
                           xFract="0.07043643"
                           y3="2.84778"
                           yFract="0.31746977"
                           z3="5.51383"
                           zFract="0.24839552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64783"
                           xFract="0.31757731"
                           y3="0.63097"
                           yFract="0.07034037"
                           z3="5.51321"
                           zFract="0.24836595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94973"
                           xFract="0.31940001"
                           y3="2.8644"
                           yFract="0.31932256"
                           z3="5.69986"
                           zFract="0.2496797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18357"
                           xFract="0.14095075"
                           y3="1.26277"
                           yFract="0.14077327"
                           z3="7.59564"
                           zFract="0.34972163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51345"
                           xFract="0.14180863"
                           y3="3.56228"
                           yFract="0.39712204"
                           z3="7.74021"
                           zFract="0.34886023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84184"
                           xFract="0.3975058"
                           y3="1.27007"
                           yFract="0.14158707"
                           z3="7.73799"
                           zFract="0.34875071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10538"
                           xFract="0.39396617"
                           y3="3.53329"
                           yFract="0.39389024"
                           z3="7.87175"
                           zFract="0.34763166"/>
                     <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="3.61746"
                           xFract="0.06741265"
                           y3="5.08305"
                           yFract="0.56665708"
                           z3="5.71541"
                           zFract="0.25055176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92495"
                           xFract="0.06826415"
                           y3="7.3437"
                           yFract="0.81867375"
                           z3="5.82885"
                           zFract="0.2483521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22925"
                           xFract="0.31946974"
                           y3="5.09044"
                           yFract="0.56748091"
                           z3="5.8304"
                           zFract="0.2484248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50305"
                           xFract="0.31841068"
                           y3="7.32685"
                           yFract="0.81679531"
                           z3="5.99485"
                           zFract="0.24876793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79813"
                           xFract="0.14105772"
                           y3="5.81208"
                           yFract="0.64792915"
                           z3="7.83512"
                           zFract="0.34587082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07165"
                           xFract="0.14127158"
                           y3="8.02508"
                           yFract="0.89463381"
                           z3="8.03266"
                           zFract="0.34781404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37427"
                           xFract="0.38942271"
                           y3="5.8239"
                           yFract="0.64924684"
                           z3="8.05044"
                           zFract="0.34856985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65877"
                           xFract="0.39144928"
                           y3="8.02337"
                           yFract="0.89444318"
                           z3="8.10289"
                           zFract="0.34366305"/>
                     <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="6.21033"
                           xFract="0.56677952"
                           y3="0.60397"
                           yFract="0.06733042"
                           z3="5.71455"
                           zFract="0.25051001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51711"
                           xFract="0.5675224"
                           y3="2.86534"
                           yFract="0.31942735"
                           z3="5.83028"
                           zFract="0.24841917"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82186"
                           xFract="0.81879592"
                           y3="0.61164"
                           yFract="0.06818547"
                           z3="5.82874"
                           zFract="0.24834561"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0910"
                           xFract="0.81684882"
                           y3="2.85593"
                           yFract="0.31837833"
                           z3="5.99523"
                           zFract="0.24878522"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43098"
                           xFract="0.64807979"
                           y3="1.26474"
                           yFract="0.14099288"
                           z3="7.83487"
                           zFract="0.34585647"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72378"
                           xFract="0.6493327"
                           y3="3.49259"
                           yFract="0.38935302"
                           z3="8.05071"
                           zFract="0.3485821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98406"
                           xFract="0.89478155"
                           y3="1.26637"
                           yFract="0.1411746"
                           z3="8.03298"
                           zFract="0.34782761"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27134"
                           xFract="0.89462127"
                           y3="3.51006"
                           yFract="0.39130057"
                           z3="8.10371"
                           zFract="0.34370083"/>
                     <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="8.82051"
                           xFract="0.56914136"
                           y3="5.10505"
                           yFract="0.56910963"
                           z3="6.01952"
                           zFract="0.24984022"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1099"
                           xFract="0.56966983"
                           y3="7.34001"
                           yFract="0.81826239"
                           z3="6.1484"
                           zFract="0.24846368"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40089"
                           xFract="0.8183488"
                           y3="5.10908"
                           yFract="0.5695589"
                           z3="6.14855"
                           zFract="0.24847148"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6864"
                           xFract="0.81862049"
                           y3="7.34191"
                           yFract="0.8184742"
                           z3="6.32044"
                           zFract="0.2491376"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97789"
                           xFract="0.64386143"
                           y3="5.77418"
                           yFract="0.64370407"
                           z3="8.17719"
                           zFract="0.34711632"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28159"
                           xFract="0.643618"
                           y3="8.04795"
                           yFract="0.89718335"
                           z3="8.38413"
                           zFract="0.34931417"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59909"
                           xFract="0.89743119"
                           y3="5.77071"
                           yFract="0.64331724"
                           z3="8.38478"
                           zFract="0.3493464"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89055"
                           xFract="0.8963089"
                           y3="8.0390"
                           yFract="0.89618561"
                           z3="8.50028"
                           zFract="0.34727736"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43623"
                           xFract="0.22244541"
                           y3="1.97576"
                           yFract="0.22025721"
                           z3="9.57613"
                           zFract="0.43829559"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31863"
                           xFract="0.47225602"
                           y3="4.23539"
                           yFract="0.47216017"
                           z3="9.85237"
                           zFract="0.43634365"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.13178"
                           xFract="0.71826301"
                           y3="6.44297"
                           yFract="0.7182606"
                           z3="10.19799"
                           zFract="0.4379497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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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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                           y3="0.62767"
                           yFract="0.06997249"
                           z3="5.37992"
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                           xFract="0.0704959"
                           y3="2.84838"
                           yFract="0.31753665"
                           z3="5.51613"
                           zFract="0.24850019"/>
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                           xFract="0.31763832"
                           y3="0.63156"
                           yFract="0.07040614"
                           z3="5.51553"
                           zFract="0.24847155"/>
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                           xFract="0.31937879"
                           y3="2.86426"
                           yFract="0.31930695"
                           z3="5.70218"
                           zFract="0.24979018"/>
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                           y3="1.26293"
                           yFract="0.1407911"
                           z3="7.59748"
                           zFract="0.34980725"/>
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                           xFract="0.14186488"
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                           yFract="0.39731378"
                           z3="7.74135"
                           zFract="0.34890658"/>
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                           yFract="0.14163501"
                           z3="7.7393"
                           zFract="0.34880527"/>
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                           y3="3.53268"
                           yFract="0.39382224"
                           z3="7.87245"
                           zFract="0.34766845"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           y3="6.66878"
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                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.08368"
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                           yFract="0.56755003"
                           z3="5.8313"
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                           y3="7.3241"
                           yFract="0.81648875"
                           z3="5.99774"
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                           yFract="0.64796594"
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                           yFract="0.89461597"
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                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.08647"
                           xFract="0.07012459"
                           y3="0.62845"
                           yFract="0.07005944"
                           z3="5.37613"
                           zFract="0.24929772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36672"
                           xFract="0.07056585"
                           y3="2.84907"
                           yFract="0.31761358"
                           z3="5.51881"
                           zFract="0.24862217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64994"
                           xFract="0.3177102"
                           y3="0.63225"
                           yFract="0.07048306"
                           z3="5.51824"
                           zFract="0.24859488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94909"
                           xFract="0.31935481"
                           y3="2.8641"
                           yFract="0.31928912"
                           z3="5.70489"
                           zFract="0.24991921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18423"
                           xFract="0.14099567"
                           y3="1.26311"
                           yFract="0.14081117"
                           z3="7.59963"
                           zFract="0.34990729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51684"
                           xFract="0.14192974"
                           y3="3.5660"
                           yFract="0.39753674"
                           z3="7.74268"
                           zFract="0.34896069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84673"
                           xFract="0.39792684"
                           y3="1.2710"
                           yFract="0.14169075"
                           z3="7.74083"
                           zFract="0.34886896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1033"
                           xFract="0.39383841"
                           y3="3.53197"
                           yFract="0.39374309"
                           z3="7.87326"
                           zFract="0.34771106"/>
                     <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="3.61766"
                           xFract="0.06735646"
                           y3="5.08441"
                           yFract="0.56680869"
                           z3="5.71899"
                           zFract="0.25071771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92593"
                           xFract="0.06832001"
                           y3="7.3444"
                           yFract="0.81875178"
                           z3="5.8128"
                           zFract="0.24759135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22939"
                           xFract="0.3194083"
                           y3="5.09179"
                           yFract="0.56763141"
                           z3="5.83235"
                           zFract="0.24851408"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50235"
                           xFract="0.31867343"
                           y3="7.3209"
                           yFract="0.81613201"
                           z3="6.00111"
                           zFract="0.24907505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79977"
                           xFract="0.14117682"
                           y3="5.81279"
                           yFract="0.6480083"
                           z3="7.82645"
                           zFract="0.34545612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07656"
                           xFract="0.14176564"
                           y3="8.02473"
                           yFract="0.89459479"
                           z3="8.01812"
                           zFract="0.3471149"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37214"
                           xFract="0.38890417"
                           y3="5.82953"
                           yFract="0.64987447"
                           z3="8.05551"
                           zFract="0.34880564"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65454"
                           xFract="0.39121865"
                           y3="8.02016"
                           yFract="0.89408533"
                           z3="8.10731"
                           zFract="0.34388902"/>
                     <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="6.21171"
                           xFract="0.56694957"
                           y3="0.60331"
                           yFract="0.06725684"
                           z3="5.71833"
                           zFract="0.25068536"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51854"
                           xFract="0.56770339"
                           y3="2.86457"
                           yFract="0.31934151"
                           z3="5.83229"
                           zFract="0.2485111"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82281"
                           xFract="0.81885943"
                           y3="0.61215"
                           yFract="0.06824232"
                           z3="5.81286"
                           zFract="0.24759329"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08529"
                           xFract="0.8161697"
                           y3="2.85822"
                           yFract="0.31863362"
                           z3="6.0013"
                           zFract="0.24908407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43234"
                           xFract="0.64816516"
                           y3="1.26557"
                           yFract="0.14108541"
                           z3="7.82615"
                           zFract="0.34544002"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72751"
                           xFract="0.64994371"
                           y3="3.48808"
                           yFract="0.38885024"
                           z3="8.05559"
                           zFract="0.34880896"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98627"
                           xFract="0.89474807"
                           y3="1.27082"
                           yFract="0.14167068"
                           z3="8.01827"
                           zFract="0.34712023"/>
                     <atom elementType="Cu"
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                           xFract="0.89425839"
                           y3="3.5081"
                           yFract="0.39108207"
                           z3="8.10793"
                           zFract="0.34391716"/>
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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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                           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"
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                           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"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56900202"
                           y3="5.10366"
                           yFract="0.56895468"
                           z3="6.03091"
                           zFract="0.25038604"/>
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                           id="a58"
                           x3="10.10998"
                           xFract="0.56961426"
                           y3="7.34115"
                           yFract="0.81838947"
                           z3="6.15514"
                           zFract="0.24877933"/>
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                           xFract="0.81846369"
                           y3="5.10863"
                           yFract="0.56950873"
                           z3="6.15513"
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                           x3="12.68321"
                           xFract="0.81841597"
                           y3="7.34004"
                           yFract="0.81826573"
                           z3="6.31849"
                           zFract="0.24905799"/>
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                           xFract="0.64364848"
                           y3="5.77234"
                           yFract="0.64349895"
                           z3="8.18193"
                           zFract="0.34735229"/>
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                           id="a62"
                           x3="11.28462"
                           xFract="0.64378372"
                           y3="8.05024"
                           yFract="0.89743864"
                           z3="8.38622"
                           zFract="0.34940014"/>
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                           x3="12.60234"
                           xFract="0.89765872"
                           y3="5.77227"
                           yFract="0.64349114"
                           z3="8.38699"
                           zFract="0.34943861"/>
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                           x3="13.88522"
                           xFract="0.89596804"
                           y3="8.03586"
                           yFract="0.89583556"
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                           zFract="0.34649879"/>
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                           xFract="0.22239132"
                           y3="1.97656"
                           yFract="0.22034639"
                           z3="9.56919"
                           zFract="0.43796732"/>
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                           xFract="0.4715911"
                           y3="4.2298"
                           yFract="0.47153699"
                           z3="9.86556"
                           zFract="0.437004"/>
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                           xFract="0.71790231"
                           y3="6.4397"
                           yFract="0.71789607"
                           z3="10.19745"
                           zFract="0.43794588"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.0869"
                           xFract="0.07015282"
                           y3="0.62869"
                           yFract="0.0700862"
                           z3="5.37497"
                           zFract="0.24924139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36707"
                           xFract="0.07058747"
                           y3="2.84929"
                           yFract="0.3176381"
                           z3="5.51964"
                           zFract="0.24865993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65029"
                           xFract="0.31773237"
                           y3="0.63246"
                           yFract="0.07050647"
                           z3="5.51907"
                           zFract="0.24863266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94898"
                           xFract="0.31934695"
                           y3="2.86405"
                           yFract="0.31928354"
                           z3="5.70572"
                           zFract="0.24995874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18434"
                           xFract="0.14100352"
                           y3="1.26316"
                           yFract="0.14081675"
                           z3="7.60029"
                           zFract="0.349938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5174"
                           xFract="0.14194945"
                           y3="3.56662"
                           yFract="0.39760586"
                           z3="7.74309"
                           zFract="0.34897737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84754"
                           xFract="0.39799626"
                           y3="1.27116"
                           yFract="0.14170858"
                           z3="7.7413"
                           zFract="0.34888851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10296"
                           xFract="0.39381776"
                           y3="3.53175"
                           yFract="0.39371856"
                           z3="7.87351"
                           zFract="0.3477242"/>
                     <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"/>
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                           id="a25"
                           x3="3.61769"
                           xFract="0.06734715"
                           y3="5.08463"
                           yFract="0.56683322"
                           z3="5.71958"
                           zFract="0.25074507"/>
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                           id="a26"
                           x3="4.9261"
                           xFract="0.06833033"
                           y3="7.34451"
                           yFract="0.81876405"
                           z3="5.81015"
                           zFract="0.24746573"/>
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                           id="a27"
                           x3="6.22941"
                           xFract="0.31939802"
                           y3="5.09201"
                           yFract="0.56765594"
                           z3="5.83267"
                           zFract="0.24852875"/>
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                           id="a28"
                           x3="7.50223"
                           xFract="0.3187168"
                           y3="7.31991"
                           yFract="0.81602164"
                           z3="6.00215"
                           zFract="0.24912608"/>
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                           id="a29"
                           x3="4.80004"
                           xFract="0.14119626"
                           y3="5.81291"
                           yFract="0.64802168"
                           z3="7.82502"
                           zFract="0.34538771"/>
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                           x3="6.07738"
                           xFract="0.14184768"
                           y3="8.02468"
                           yFract="0.89458922"
                           z3="8.01571"
                           zFract="0.34699899"/>
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                           id="a31"
                           x3="7.37179"
                           xFract="0.3888187"
                           y3="5.83046"
                           yFract="0.64997815"
                           z3="8.05635"
                           zFract="0.3488447"/>
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                           x3="8.65384"
                           xFract="0.39118041"
                           y3="8.01963"
                           yFract="0.89402625"
                           z3="8.10804"
                           zFract="0.34392634"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.21193"
                           xFract="0.56697639"
                           y3="0.60321"
                           yFract="0.06724569"
                           z3="5.71896"
                           zFract="0.2507146"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51878"
                           xFract="0.56773325"
                           y3="2.86445"
                           yFract="0.31932813"
                           z3="5.83262"
                           zFract="0.24852617"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82296"
                           xFract="0.81886949"
                           y3="0.61223"
                           yFract="0.06825124"
                           z3="5.81023"
                           zFract="0.24746872"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08434"
                           xFract="0.81605677"
                           y3="2.8586"
                           yFract="0.31867598"
                           z3="6.00231"
                           zFract="0.2491338"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
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                     <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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.08852"
                           xFract="0.07026333"
                           y3="0.62952"
                           yFract="0.07017872"
                           z3="5.37389"
                           zFract="0.24918441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36741"
                           xFract="0.07058535"
                           y3="2.84992"
                           yFract="0.31770833"
                           z3="5.52126"
                           zFract="0.24873428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6508"
                           xFract="0.31777611"
                           y3="0.63256"
                           yFract="0.07051762"
                           z3="5.5208"
                           zFract="0.24871259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.31946996"
                           y3="2.86509"
                           yFract="0.31939948"
                           z3="5.70767"
                           zFract="0.25004355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18739"
                           xFract="0.14119395"
                           y3="1.26504"
                           yFract="0.14102633"
                           z3="7.59993"
                           zFract="0.34990909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51561"
                           xFract="0.14168035"
                           y3="3.56835"
                           yFract="0.39779872"
                           z3="7.74465"
                           zFract="0.3490532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8481"
                           xFract="0.39819644"
                           y3="1.26853"
                           yFract="0.14141539"
                           z3="7.7430"
                           zFract="0.34897144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10416"
                           xFract="0.39389322"
                           y3="3.53248"
                           yFract="0.39379994"
                           z3="7.8755"
                           zFract="0.34781334"/>
                     <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="3.61615"
                           xFract="0.06715941"
                           y3="5.08533"
                           yFract="0.56691125"
                           z3="5.71888"
                           zFract="0.25071534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92635"
                           xFract="0.06829953"
                           y3="7.3455"
                           yFract="0.81887441"
                           z3="5.80949"
                           zFract="0.24743224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23021"
                           xFract="0.31949479"
                           y3="5.09166"
                           yFract="0.56761692"
                           z3="5.83327"
                           zFract="0.24855531"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50384"
                           xFract="0.31899404"
                           y3="7.31772"
                           yFract="0.8157775"
                           z3="6.00124"
                           zFract="0.24908219"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80169"
                           xFract="0.14132466"
                           y3="5.81347"
                           yFract="0.64808411"
                           z3="7.82013"
                           zFract="0.34515146"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07706"
                           xFract="0.14190837"
                           y3="8.02303"
                           yFract="0.89440528"
                           z3="8.00655"
                           zFract="0.34657078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37282"
                           xFract="0.38898656"
                           y3="5.82923"
                           yFract="0.64984103"
                           z3="8.06371"
                           zFract="0.34919081"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65774"
                           xFract="0.39156573"
                           y3="8.01948"
                           yFract="0.89400952"
                           z3="8.11272"
                           zFract="0.344136"/>
                     <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="6.21182"
                           xFract="0.56703628"
                           y3="0.60194"
                           yFract="0.06710411"
                           z3="5.71827"
                           zFract="0.2506845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51879"
                           xFract="0.5676898"
                           y3="2.86525"
                           yFract="0.31941732"
                           z3="5.83335"
                           zFract="0.24855922"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82392"
                           xFract="0.81897506"
                           y3="0.6120"
                           yFract="0.0682256"
                           z3="5.80957"
                           zFract="0.24743521"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08322"
                           xFract="0.81581579"
                           y3="2.86099"
                           yFract="0.31894241"
                           z3="6.00135"
                           zFract="0.24908777"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43419"
                           xFract="0.64827957"
                           y3="1.26673"
                           yFract="0.14121473"
                           z3="7.8196"
                           zFract="0.34512391"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72777"
                           xFract="0.64993552"
                           y3="3.48868"
                           yFract="0.38891713"
                           z3="8.0637"
                           zFract="0.34918959"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98482"
                           xFract="0.8945285"
                           y3="1.27225"
                           yFract="0.1418301"
                           z3="8.00678"
                           zFract="0.34658028"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26754"
                           xFract="0.89419786"
                           y3="3.51107"
                           yFract="0.39141316"
                           z3="8.11325"
                           zFract="0.34415992"/>
                     <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"
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                  <formula concise="Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31771837"
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                           zFract="0.24874438"/>
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                           yFract="0.07051874"
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                           yFract="0.31941509"
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                           yFract="0.39782548"
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                           yFract="0.14137526"
                           z3="7.74324"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08983"
                           xFract="0.07034609"
                           y3="0.63031"
                           yFract="0.07026679"
                           z3="5.37372"
                           zFract="0.24917129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36693"
                           xFract="0.07053007"
                           y3="2.85008"
                           yFract="0.31772617"
                           z3="5.52103"
                           zFract="0.24872455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65073"
                           xFract="0.31779156"
                           y3="0.63216"
                           yFract="0.07047303"
                           z3="5.52069"
                           zFract="0.24870827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95172"
                           xFract="0.31952463"
                           y3="2.86562"
                           yFract="0.31945857"
                           z3="5.70837"
                           zFract="0.25007316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18726"
                           xFract="0.14118472"
                           y3="1.26498"
                           yFract="0.14101964"
                           z3="7.59775"
                           zFract="0.34980678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51533"
                           xFract="0.14162718"
                           y3="3.56882"
                           yFract="0.39785112"
                           z3="7.74483"
                           zFract="0.34906171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84808"
                           xFract="0.3982045"
                           y3="1.26835"
                           yFract="0.14139532"
                           z3="7.74313"
                           zFract="0.34897793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10462"
                           xFract="0.39392769"
                           y3="3.53266"
                           yFract="0.39382001"
                           z3="7.87612"
                           zFract="0.34784095"/>
                     <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="3.61586"
                           xFract="0.06714193"
                           y3="5.08514"
                           yFract="0.56689007"
                           z3="5.71725"
                           zFract="0.25063964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92704"
                           xFract="0.0683901"
                           y3="7.34507"
                           yFract="0.81882648"
                           z3="5.80891"
                           zFract="0.24740362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23105"
                           xFract="0.31959098"
                           y3="5.09139"
                           yFract="0.56758682"
                           z3="5.83329"
                           zFract="0.24855428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50619"
                           xFract="0.31920288"
                           y3="7.31805"
                           yFract="0.81581429"
                           z3="6.00108"
                           zFract="0.24906731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80123"
                           xFract="0.14129518"
                           y3="5.8132"
                           yFract="0.64805401"
                           z3="7.8195"
                           zFract="0.34512353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07859"
                           xFract="0.14205905"
                           y3="8.02298"
                           yFract="0.8943997"
                           z3="8.00456"
                           zFract="0.34647262"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37399"
                           xFract="0.38914631"
                           y3="5.82839"
                           yFract="0.64974739"
                           z3="8.0665"
                           zFract="0.34932038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65872"
                           xFract="0.39166158"
                           y3="8.01946"
                           yFract="0.8940073"
                           z3="8.11356"
                           zFract="0.34417281"/>
                     <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="6.21131"
                           xFract="0.56701086"
                           y3="0.60151"
                           yFract="0.06705618"
                           z3="5.71659"
                           zFract="0.25060748"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5190"
                           xFract="0.56765401"
                           y3="2.86626"
                           yFract="0.31952991"
                           z3="5.83336"
                           zFract="0.2485574"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82398"
                           xFract="0.81893865"
                           y3="0.61276"
                           yFract="0.06831032"
                           z3="5.80883"
                           zFract="0.24739888"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08478"
                           xFract="0.81586496"
                           y3="2.86282"
                           yFract="0.31914642"
                           z3="6.00116"
                           zFract="0.24907126"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43348"
                           xFract="0.64823038"
                           y3="1.26638"
                           yFract="0.14117571"
                           z3="7.8193"
                           zFract="0.3451124"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72771"
                           xFract="0.64985198"
                           y3="3.49008"
                           yFract="0.3890732"
                           z3="8.06662"
                           zFract="0.3493251"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98562"
                           xFract="0.89453475"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="8.0048"
                           zFract="0.34648248"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26796"
                           xFract="0.89418237"
                           y3="3.51208"
                           yFract="0.39152576"
                           z3="8.11399"
                           zFract="0.34419191"/>
                     <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="8.81815"
                           xFract="0.56899209"
                           y3="5.10363"
                           yFract="0.56895133"
                           z3="6.03435"
                           zFract="0.25054863"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10903"
                           xFract="0.56961849"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="6.1575"
                           zFract="0.24889624"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39969"
                           xFract="0.81825335"
                           y3="5.10871"
                           yFract="0.56951765"
                           z3="6.1575"
                           zFract="0.24889755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.81814031"
                           y3="7.33778"
                           yFract="0.81801379"
                           z3="6.31562"
                           zFract="0.24893842"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97017"
                           xFract="0.64335618"
                           y3="5.76984"
                           yFract="0.64322025"
                           z3="8.19332"
                           zFract="0.34790637"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27858"
                           xFract="0.64333703"
                           y3="8.04777"
                           yFract="0.89716329"
                           z3="8.38523"
                           zFract="0.34937502"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59737"
                           xFract="0.8973771"
                           y3="5.76869"
                           yFract="0.64309205"
                           z3="8.38583"
                           zFract="0.34940424"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88808"
                           xFract="0.8961551"
                           y3="8.03747"
                           yFract="0.89601505"
                           z3="8.46467"
                           zFract="0.34560804"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43654"
                           xFract="0.22242207"
                           y3="1.97672"
                           yFract="0.22036423"
                           z3="9.56742"
                           zFract="0.43788242"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.29304"
                           xFract="0.47058147"
                           y3="4.2210"
                           yFract="0.47055597"
                           z3="9.87264"
                           zFract="0.43739724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11869"
                           xFract="0.71742026"
                           y3="6.43536"
                           yFract="0.71741224"
                           z3="10.20049"
                           zFract="0.43811805"/>
                  </atomArray>
                  <bondArray>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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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"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           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="1.09049"
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                           y3="0.63072"
                           yFract="0.0703125"
                           z3="5.37371"
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                           xFract="0.07049636"
                           y3="2.85013"
                           yFract="0.31773174"
                           z3="5.52076"
                           zFract="0.24871266"/>
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                           xFract="0.31779674"
                           y3="0.63191"
                           yFract="0.07044516"
                           z3="5.52047"
                           zFract="0.24869857"/>
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                           xFract="0.31954762"
                           y3="2.86585"
                           yFract="0.31948421"
                           z3="5.70863"
                           zFract="0.25008397"/>
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                           xFract="0.1411624"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="7.59646"
                           zFract="0.34974725"/>
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                           xFract="0.14161747"
                           y3="3.56896"
                           yFract="0.39786672"
                           z3="7.74482"
                           zFract="0.34906106"/>
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                           xFract="0.39819356"
                           y3="1.26846"
                           yFract="0.14140759"
                           z3="7.74306"
                           zFract="0.34897459"/>
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                           xFract="0.39394135"
                           y3="3.53271"
                           yFract="0.39382558"
                           z3="7.87633"
                           zFract="0.34785027"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           yFract="0.74343384"
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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="5.08497"
                           yFract="0.56687112"
                           z3="5.71632"
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                           yFract="0.81878969"
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                           y3="5.09126"
                           yFract="0.56757233"
                           z3="5.83325"
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                           y3="7.31843"
                           yFract="0.81585665"
                           z3="6.00105"
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                           y3="8.02309"
                           yFract="0.89441197"
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                           y3="5.82799"
                           yFract="0.6497028"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09062"
                           xFract="0.07039469"
                           y3="0.63081"
                           yFract="0.07032253"
                           z3="5.37371"
                           zFract="0.24916771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36655"
                           xFract="0.07049"
                           y3="2.85014"
                           yFract="0.31773286"
                           z3="5.52071"
                           zFract="0.24871046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65062"
                           xFract="0.31779759"
                           y3="0.63186"
                           yFract="0.07043959"
                           z3="5.52043"
                           zFract="0.24869683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95217"
                           xFract="0.31955258"
                           y3="2.8659"
                           yFract="0.31948978"
                           z3="5.70868"
                           zFract="0.25008601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18686"
                           xFract="0.14115882"
                           y3="1.26475"
                           yFract="0.140994"
                           z3="7.5962"
                           zFract="0.34973524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51531"
                           xFract="0.14161581"
                           y3="3.56899"
                           yFract="0.39787007"
                           z3="7.74481"
                           zFract="0.34906054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84802"
                           xFract="0.39819092"
                           y3="1.26849"
                           yFract="0.14141093"
                           z3="7.74305"
                           zFract="0.3489741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10482"
                           xFract="0.3939437"
                           y3="3.53272"
                           yFract="0.3938267"
                           z3="7.87637"
                           zFract="0.34785206"/>
                     <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="3.61581"
                           xFract="0.0671482"
                           y3="5.08494"
                           yFract="0.56686778"
                           z3="5.71613"
                           zFract="0.25058731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92751"
                           xFract="0.06845775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.80855"
                           zFract="0.24738596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23157"
                           xFract="0.31965013"
                           y3="5.09123"
                           yFract="0.56756898"
                           z3="5.83324"
                           zFract="0.24855069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50773"
                           xFract="0.3193262"
                           y3="7.31851"
                           yFract="0.81586557"
                           z3="6.00105"
                           zFract="0.24906069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80073"
                           xFract="0.14126073"
                           y3="5.81295"
                           yFract="0.64802614"
                           z3="7.81954"
                           zFract="0.34512728"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07973"
                           xFract="0.14216203"
                           y3="8.02311"
                           yFract="0.8944142"
                           z3="8.00404"
                           zFract="0.3464446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37474"
                           xFract="0.38924602"
                           y3="5.8279"
                           yFract="0.64969276"
                           z3="8.06778"
                           zFract="0.34937939"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65904"
                           xFract="0.39169251"
                           y3="8.01946"
                           yFract="0.8940073"
                           z3="8.1137"
                           zFract="0.34417849"/>
                     <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="6.21094"
                           xFract="0.56698564"
                           y3="0.60132"
                           yFract="0.067035"
                           z3="5.71543"
                           zFract="0.25055417"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51916"
                           xFract="0.56763338"
                           y3="2.86691"
                           yFract="0.31960237"
                           z3="5.83329"
                           zFract="0.24855255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82392"
                           xFract="0.81890065"
                           y3="0.61334"
                           yFract="0.06837498"
                           z3="5.80836"
                           zFract="0.24737592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08602"
                           xFract="0.81592485"
                           y3="2.8639"
                           yFract="0.31926682"
                           z3="6.00112"
                           zFract="0.24906399"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43281"
                           xFract="0.6481856"
                           y3="1.26602"
                           yFract="0.14113558"
                           z3="7.8196"
                           zFract="0.34512908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7277"
                           xFract="0.64980214"
                           y3="3.49096"
                           yFract="0.3891713"
                           z3="8.0680"
                           zFract="0.34938872"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98639"
                           xFract="0.89456142"
                           y3="1.27439"
                           yFract="0.14206866"
                           z3="8.00428"
                           zFract="0.3464543"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89417024"
                           y3="3.51249"
                           yFract="0.39157146"
                           z3="8.11406"
                           zFract="0.34419421"/>
                     <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="8.81863"
                           xFract="0.56902627"
                           y3="5.10385"
                           yFract="0.56897586"
                           z3="6.03426"
                           zFract="0.25054263"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10829"
                           xFract="0.56960305"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.1570"
                           zFract="0.24887648"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39832"
                           xFract="0.81812814"
                           y3="5.10858"
                           yFract="0.56950316"
                           z3="6.15704"
                           zFract="0.24888003"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67872"
                           xFract="0.81811411"
                           y3="7.33766"
                           yFract="0.81800041"
                           z3="6.31522"
                           zFract="0.24892074"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9694"
                           xFract="0.64331063"
                           y3="5.76932"
                           yFract="0.64316228"
                           z3="8.19486"
                           zFract="0.34798207"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27814"
                           xFract="0.64336836"
                           y3="8.04644"
                           yFract="0.89701502"
                           z3="8.38479"
                           zFract="0.34935776"/>
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                           id="a63"
                           x3="12.59604"
                           xFract="0.89722744"
                           y3="5.76907"
                           yFract="0.64313441"
                           z3="8.38534"
                           zFract="0.34938434"/>
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                           id="a64"
                           x3="13.88758"
                           xFract="0.89612343"
                           y3="8.03717"
                           yFract="0.8959816"
                           z3="8.46411"
                           zFract="0.34558358"/>
                     <atom elementType="Cl"
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                           x3="3.43666"
                           xFract="0.222437"
                           y3="1.97666"
                           yFract="0.22035754"
                           z3="9.56848"
                           zFract="0.43793215"/>
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                           x3="7.28994"
                           xFract="0.47038232"
                           y3="4.21919"
                           yFract="0.47035419"
                           z3="9.87309"
                           zFract="0.43743043"/>
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                           x3="11.11774"
                           xFract="0.71735897"
                           y3="6.43481"
                           yFract="0.71735093"
                           z3="10.20176"
                           zFract="0.43818159"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" 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="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           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="1.09005"
                           xFract="0.07036069"
                           y3="0.63043"
                           yFract="0.07028017"
                           z3="5.37271"
                           zFract="0.24912284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36715"
                           xFract="0.07051801"
                           y3="2.85068"
                           yFract="0.31779306"
                           z3="5.52021"
                           zFract="0.24868425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65132"
                           xFract="0.31785637"
                           y3="0.63202"
                           yFract="0.07045742"
                           z3="5.51983"
                           zFract="0.24866625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95195"
                           xFract="0.31954075"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70856"
                           zFract="0.25008127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18768"
                           xFract="0.14120644"
                           y3="1.26532"
                           yFract="0.14105754"
                           z3="7.59563"
                           zFract="0.34970504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5151"
                           xFract="0.14162605"
                           y3="3.56844"
                           yFract="0.39780875"
                           z3="7.74471"
                           zFract="0.34905735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84731"
                           xFract="0.39811063"
                           y3="1.2687"
                           yFract="0.14143434"
                           z3="7.74281"
                           zFract="0.34896448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10427"
                           xFract="0.39390774"
                           y3="3.53241"
                           yFract="0.39379214"
                           z3="7.87598"
                           zFract="0.34783577"/>
                     <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"/>
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                           id="a25"
                           x3="3.61533"
                           xFract="0.06710514"
                           y3="5.08488"
                           yFract="0.56686109"
                           z3="5.71606"
                           zFract="0.2505855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92835"
                           xFract="0.06854616"
                           y3="7.34454"
                           yFract="0.81876739"
                           z3="5.80895"
                           zFract="0.24740261"/>
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                           id="a27"
                           x3="6.23221"
                           xFract="0.31965813"
                           y3="5.0922"
                           yFract="0.56767712"
                           z3="5.83391"
                           zFract="0.24857881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50801"
                           xFract="0.31936493"
                           y3="7.3183"
                           yFract="0.81584216"
                           z3="6.00138"
                           zFract="0.24907579"/>
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                           id="a29"
                           x3="4.79984"
                           xFract="0.14118026"
                           y3="5.81285"
                           yFract="0.64801499"
                           z3="7.81965"
                           zFract="0.3451352"/>
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                           id="a30"
                           x3="6.07979"
                           xFract="0.14219948"
                           y3="8.02254"
                           yFract="0.89435065"
                           z3="8.00459"
                           zFract="0.34647131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37484"
                           xFract="0.38924513"
                           y3="5.82809"
                           yFract="0.64971394"
                           z3="8.0677"
                           zFract="0.34937501"/>
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                           id="a32"
                           x3="8.65919"
                           xFract="0.39170645"
                           y3="8.01947"
                           yFract="0.89400841"
                           z3="8.1135"
                           zFract="0.34416861"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.21076"
                           xFract="0.56698157"
                           y3="0.60108"
                           yFract="0.06700824"
                           z3="5.71546"
                           zFract="0.25055651"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52018"
                           xFract="0.56773475"
                           y3="2.86686"
                           yFract="0.3195968"
                           z3="5.83402"
                           zFract="0.24858411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82401"
                           xFract="0.8188627"
                           y3="0.61418"
                           yFract="0.06846863"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08921"
                           xFract="0.07030615"
                           y3="0.62995"
                           yFract="0.07022666"
                           z3="5.37211"
                           zFract="0.24909777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36774"
                           xFract="0.0705545"
                           y3="2.85105"
                           yFract="0.31783431"
                           z3="5.51945"
                           zFract="0.2486461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65199"
                           xFract="0.31791613"
                           y3="0.63211"
                           yFract="0.07046746"
                           z3="5.51892"
                           zFract="0.24862126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95223"
                           xFract="0.31955449"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.70806"
                           zFract="0.25005649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18864"
                           xFract="0.14126314"
                           y3="1.26597"
                           yFract="0.14113"
                           z3="7.59451"
                           zFract="0.34964838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51424"
                           xFract="0.14157402"
                           y3="3.56788"
                           yFract="0.39774633"
                           z3="7.74445"
                           zFract="0.34904851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84633"
                           xFract="0.398032"
                           y3="1.26841"
                           yFract="0.14140201"
                           z3="7.74237"
                           zFract="0.34894705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10336"
                           xFract="0.39384977"
                           y3="3.53187"
                           yFract="0.39373194"
                           z3="7.87554"
                           zFract="0.34781855"/>
                     <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="3.6153"
                           xFract="0.06708891"
                           y3="5.08512"
                           yFract="0.56688784"
                           z3="5.71635"
                           zFract="0.25059886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92891"
                           xFract="0.06858197"
                           y3="7.34487"
                           yFract="0.81880418"
                           z3="5.80994"
                           zFract="0.24744712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23259"
                           xFract="0.31964766"
                           y3="5.09305"
                           yFract="0.56777188"
                           z3="5.83492"
                           zFract="0.24862392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50802"
                           xFract="0.31935645"
                           y3="7.31847"
                           yFract="0.81586111"
                           z3="6.00173"
                           zFract="0.24909198"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7983"
                           xFract="0.14104694"
                           y3="5.81257"
                           yFract="0.64798378"
                           z3="7.82001"
                           zFract="0.34515708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07921"
                           xFract="0.1421523"
                           y3="8.02238"
                           yFract="0.89433282"
                           z3="8.00577"
                           zFract="0.34652888"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37428"
                           xFract="0.38921821"
                           y3="5.8276"
                           yFract="0.64965932"
                           z3="8.06811"
                           zFract="0.34939677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65928"
                           xFract="0.39170738"
                           y3="8.01961"
                           yFract="0.89402402"
                           z3="8.11313"
                           zFract="0.34415067"/>
                     <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="6.21099"
                           xFract="0.5669988"
                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.71591"
                           zFract="0.25057691"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52092"
                           xFract="0.56781739"
                           y3="2.86666"
                           yFract="0.3195745"
                           z3="5.83506"
                           zFract="0.24863135"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82438"
                           xFract="0.81887514"
                           y3="0.6146"
                           yFract="0.06851545"
                           z3="5.81005"
                           zFract="0.24745217"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08591"
                           xFract="0.81588812"
                           y3="2.86437"
                           yFract="0.31931922"
                           z3="6.00183"
                           zFract="0.249097"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43186"
                           xFract="0.64819317"
                           y3="1.26423"
                           yFract="0.14093603"
                           z3="7.81948"
                           zFract="0.34512915"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72724"
                           xFract="0.649786"
                           y3="3.49045"
                           yFract="0.38911445"
                           z3="8.06836"
                           zFract="0.34940788"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9854"
                           xFract="0.89446739"
                           y3="1.27436"
                           yFract="0.14206532"
                           z3="8.0059"
                           zFract="0.34653359"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2685"
                           xFract="0.89420903"
                           y3="3.51254"
                           yFract="0.39157704"
                           z3="8.11379"
                           zFract="0.34418015"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" 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="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08831"
                           xFract="0.07024359"
                           y3="0.62951"
                           yFract="0.07017761"
                           z3="5.37233"
                           zFract="0.24911148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36807"
                           xFract="0.07058695"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.51861"
                           zFract="0.24860556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65238"
                           xFract="0.31795661"
                           y3="0.63206"
                           yFract="0.07046188"
                           z3="5.5179"
                           zFract="0.24857213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95315"
                           xFract="0.31960289"
                           y3="2.8667"
                           yFract="0.31957896"
                           z3="5.70721"
                           zFract="0.25001254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1894"
                           xFract="0.14130773"
                           y3="1.26649"
                           yFract="0.14118797"
                           z3="7.59303"
                           zFract="0.34957554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51279"
                           xFract="0.1414544"
                           y3="3.56751"
                           yFract="0.39770508"
                           z3="7.74407"
                           zFract="0.3490354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84536"
                           xFract="0.39798822"
                           y3="1.26751"
                           yFract="0.14130168"
                           z3="7.7418"
                           zFract="0.34892447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1023"
                           xFract="0.39378395"
                           y3="3.53121"
                           yFract="0.39365836"
                           z3="7.8752"
                           zFract="0.34780668"/>
                     <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="3.61593"
                           xFract="0.06711704"
                           y3="5.08571"
                           yFract="0.56695362"
                           z3="5.71704"
                           zFract="0.25062859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92886"
                           xFract="0.06852994"
                           y3="7.34572"
                           yFract="0.81889894"
                           z3="5.81141"
                           zFract="0.24751515"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23249"
                           xFract="0.31961911"
                           y3="5.09339"
                           yFract="0.56780978"
                           z3="5.83604"
                           zFract="0.24867645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50764"
                           xFract="0.31928418"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="6.00196"
                           zFract="0.24910285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79643"
                           xFract="0.1408895"
                           y3="5.81215"
                           yFract="0.64793696"
                           z3="7.82058"
                           zFract="0.34519006"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07796"
                           xFract="0.14200315"
                           y3="8.02289"
                           yFract="0.89438967"
                           z3="8.0074"
                           zFract="0.34660849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37297"
                           xFract="0.38916266"
                           y3="5.82632"
                           yFract="0.64951662"
                           z3="8.06905"
                           zFract="0.34944701"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65927"
                           xFract="0.39169031"
                           y3="8.0199"
                           yFract="0.89405635"
                           z3="8.11266"
                           zFract="0.34412805"/>
                     <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="6.21175"
                           xFract="0.56704339"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.71678"
                           zFract="0.25061487"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5210"
                           xFract="0.56784345"
                           y3="2.86633"
                           yFract="0.31953772"
                           z3="5.83615"
                           zFract="0.24868306"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8250"
                           xFract="0.81895507"
                           y3="0.61424"
                           yFract="0.06847531"
                           z3="5.81122"
                           zFract="0.24750615"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08626"
                           xFract="0.81594305"
                           y3="2.86399"
                           yFract="0.31927685"
                           z3="6.00232"
                           zFract="0.24911973"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43074"
                           xFract="0.64814266"
                           y3="1.26319"
                           yFract="0.14082009"
                           z3="7.81974"
                           zFract="0.34514638"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72543"
                           xFract="0.6496438"
                           y3="3.48986"
                           yFract="0.38904868"
                           z3="8.06938"
                           zFract="0.34946218"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98557"
                           xFract="0.8945388"
                           y3="1.27337"
                           yFract="0.14195495"
                           z3="8.00721"
                           zFract="0.34659652"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26875"
                           xFract="0.8942393"
                           y3="3.51243"
                           yFract="0.39156477"
                           z3="8.11342"
                           zFract="0.34416217"/>
                     <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="8.81697"
                           xFract="0.56892856"
                           y3="5.10272"
                           yFract="0.56884989"
                           z3="6.03663"
                           zFract="0.25066105"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10879"
                           xFract="0.56971913"
                           y3="7.33719"
                           yFract="0.81794801"
                           z3="6.15677"
                           zFract="0.24886623"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39794"
                           xFract="0.81800811"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15681"
                           zFract="0.24886778"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6815"
                           xFract="0.81830121"
                           y3="7.33913"
                           yFract="0.81816429"
                           z3="6.31355"
                           zFract="0.24883152"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96825"
                           xFract="0.64322723"
                           y3="5.76882"
                           yFract="0.64310654"
                           z3="8.19947"
                           zFract="0.34820358"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27651"
                           xFract="0.64332963"
                           y3="8.0443"
                           yFract="0.89677645"
                           z3="8.3817"
                           zFract="0.34922035"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59313"
                           xFract="0.89689283"
                           y3="5.77003"
                           yFract="0.64324143"
                           z3="8.38169"
                           zFract="0.34921904"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8875"
                           xFract="0.89613346"
                           y3="8.03685"
                           yFract="0.89594593"
                           z3="8.46779"
                           zFract="0.34575786"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43947"
                           xFract="0.22275694"
                           y3="1.97579"
                           yFract="0.22026055"
                           z3="9.56988"
                           zFract="0.4379915"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.26877"
                           xFract="0.46902563"
                           y3="4.20677"
                           yFract="0.46896962"
                           z3="9.87693"
                           zFract="0.43769331"/>
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                  <formula concise="Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31783319"
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                           zFract="0.24862391"/>
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                           y3="2.86637"
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                           z3="7.5937"
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                           yFract="0.39772403"
                           z3="7.74424"
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                           y3="1.26792"
                           yFract="0.14134739"
                           z3="7.74205"
                           zFract="0.34893431"/>
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                           yFract="0.39369181"
                           z3="7.87535"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56692352"
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                           yFract="0.56779306"
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                           yFract="0.81590013"
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="67">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="67">0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -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="67">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 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="67">0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 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="67">0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.91792776</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.90427835</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.91337796</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5129</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3623690E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        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="1.08871876"
                        xFract="0.07027213"
                        y3="0.62970747"
                        yFract="0.07019962"
                        z3="5.37222996"
                        zFract="0.24910525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36792165"
                        xFract="0.0705726"
                        y3="2.8510402"
                        yFract="0.31783321"
                        z3="5.51898977"
                        zFract="0.24862389"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65220309"
                        xFract="0.31793813"
                        y3="0.63208474"
                        yFract="0.07046464"
                        z3="5.51836108"
                        zFract="0.24859434"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95273714"
                        xFract="0.31958151"
                        y3="2.86636633"
                        yFract="0.31954177"
                        z3="5.70759542"
                        zFract="0.25003246"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18905249"
                        xFract="0.14128725"
                        y3="1.26625387"
                        yFract="0.14116165"
                        z3="7.59370124"
                        zFract="0.34960858"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51344736"
                        xFract="0.14150871"
                        y3="3.56767628"
                        yFract="0.39772362"
                        z3="7.74424004"
                        zFract="0.34904124"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84579744"
                        xFract="0.39800784"
                        y3="1.26791801"
                        yFract="0.14134717"
                        z3="7.7420545"
                        zFract="0.34893453"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10277755"
                        xFract="0.39381365"
                        y3="3.53150647"
                        yFract="0.39369141"
                        z3="7.8753547"
                        zFract="0.34781211"/>
                  <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="3.61564203"
                        xFract="0.06710398"
                        y3="5.08544391"
                        yFract="0.56692395"
                        z3="5.71673183"
                        zFract="0.25061533"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92888038"
                        xFract="0.06855327"
                        y3="7.34533534"
                        yFract="0.81885606"
                        z3="5.81074616"
                        zFract="0.24748444"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23253475"
                        xFract="0.319632"
                        y3="5.09323584"
                        yFract="0.56779259"
                        z3="5.83553679"
                        zFract="0.24865285"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50780834"
                        xFract="0.31931661"
                        y3="7.31881911"
                        yFract="0.81590003"
                        z3="6.00185677"
                        zFract="0.24909798"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79727307"
                        xFract="0.14096053"
                        y3="5.8123385"
                        yFract="0.64795797"
                        z3="7.820321"
                        zFract="0.3451751"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07852788"
                        xFract="0.14207075"
                        y3="8.02266114"
                        yFract="0.89436416"
                        z3="8.00666541"
                        zFract="0.3465726"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37356214"
                        xFract="0.38918778"
                        y3="5.82689841"
                        yFract="0.6495811"
                        z3="8.06862552"
                        zFract="0.34942432"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65927194"
                        xFract="0.39169791"
                        y3="8.01976655"
                        yFract="0.89404147"
                        z3="8.11287219"
                        zFract="0.34413827"/>
                  <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="6.21140743"
                        xFract="0.56702319"
                        y3="0.60145748"
                        yFract="0.06705032"
                        z3="5.71638772"
                        zFract="0.25059775"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52096422"
                        xFract="0.56783157"
                        y3="2.86648165"
                        yFract="0.31955462"
                        z3="5.83565522"
                        zFract="0.24865958"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82472014"
                        xFract="0.81891903"
                        y3="0.61440182"
                        yFract="0.06849335"
                        z3="5.81069135"
                        zFract="0.24748176"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08609964"
                        xFract="0.81591797"
                        y3="2.86416261"
                        yFract="0.3192961"
                        z3="6.00209642"
                        zFract="0.24910936"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43124376"
                        xFract="0.64816536"
                        y3="1.26365811"
                        yFract="0.14087227"
                        z3="7.81962546"
                        zFract="0.34513875"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72624584"
                        xFract="0.64970782"
                        y3="3.49012729"
                        yFract="0.38907847"
                        z3="8.06891725"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98549737"
                        xFract="0.89450698"
                        y3="1.27381658"
                        yFract="0.14200474"
                        z3="8.00662068"
                        zFract="0.3465682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26863951"
                        xFract="0.89422577"
                        y3="3.51248139"
                        yFract="0.3915705"
                        z3="8.1135869"
                        zFract="0.34417027"/>
                  <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="8.81724794"
                        xFract="0.56894141"
                        y3="5.10297244"
                        yFract="0.56887803"
                        z3="6.03620445"
                        zFract="0.25063977"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10861646"
                        xFract="0.56969686"
                        y3="7.33728898"
                        yFract="0.81795905"
                        z3="6.15677166"
                        zFract="0.24886665"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39789964"
                        xFract="0.81801949"
                        y3="5.1098047"
                        yFract="0.56963969"
                        z3="6.15678755"
                        zFract="0.2488673"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68066643"
                        xFract="0.81824532"
                        y3="7.33868546"
                        yFract="0.81811473"
                        z3="6.31386663"
                        zFract="0.2488496"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96833622"
                        xFract="0.64323466"
                        y3="5.76883623"
                        yFract="0.64310835"
                        z3="8.19847809"
                        zFract="0.34815654"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27691247"
                        xFract="0.6433528"
                        y3="8.04458331"
                        yFract="0.89680804"
                        z3="8.38205614"
                        zFract="0.34923551"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5936348"
                        xFract="0.89694686"
                        y3="5.76993572"
                        yFract="0.64323092"
                        z3="8.38223849"
                        zFract="0.3492436"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88741579"
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            </molecule>
         </module>
      </module>
   </module>
</module>
