<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-03T17:43:12.000</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"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11250721"
                        xFract="0.56983838"
                        y3="7.34151316"
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                        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"
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                        y3="8.02503523"
                        yFract="0.89462882"
                        z3="8.54749624"
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                        x3="7.34199468"
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                        y3="4.24857737"
                        yFract="0.47363029"
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                  <bond atomRefs2="a5 a6" order="S"/>
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               </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 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           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"
                           xFract="0.07062945"
                           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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                           id="a17"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           id="a18"
                           x3="6.47529"
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                           y3="8.23857"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</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="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
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                  <formula concise="Cl5Cu64">
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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="0.31742963"
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                           zFract="0.24993113"/>
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                           yFract="0.91843362"
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                     <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 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22153145"
                           y3="1.9957"
                           yFract="0.22248011"
                           z3="9.56635"
                           zFract="0.43779539"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98542"
                           xFract="0.09773572"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43795379"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8382"
                           zFract="0.43793208"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34199"
                           xFract="0.47378165"
                           y3="4.24858"
                           yFract="0.47363058"
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                  <formula concise="Cl5Cu64">
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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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                           z3="5.50571"
                           zFract="0.2480081"/>
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                           z3="5.50533"
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                           zFract="0.24993113"/>
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                           yFract="0.39350118"
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                           y3="8.23857"
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                           yFract="0.66843362"
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                     <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 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22264207"
                           y3="1.9757"
                           yFract="0.22025052"
                           z3="9.58635"
                           zFract="0.43877179"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98542"
                           xFract="0.09773572"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43795379"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8382"
                           zFract="0.43793208"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34199"
                           xFract="0.47378165"
                           y3="4.24858"
                           yFract="0.47363058"
                           z3="9.8122"
                           zFract="0.43436021"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.14562"
                           xFract="0.71915882"
                           y3="6.45093"
                           yFract="0.71914798"
                           z3="10.18653"
                           zFract="0.43735613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</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"
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                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
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                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
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                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
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                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
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                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
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                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
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                           xFract="0.39342049"
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                           yFract="0.39350118"
                           z3="7.85972"
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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"
                           yFract="0.66843362"
                           z3="1.74864"
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                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.8196269"
                           z3="5.84445"
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                           y3="5.10281"
                           yFract="0.56885992"
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                           y3="7.32699"
                           yFract="0.81681092"
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                           yFract="0.64112331"
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                           yFract="0.8939928"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22264207"
                           y3="1.9757"
                           yFract="0.22025052"
                           z3="9.56635"
                           zFract="0.43782879"/>
                     <atom elementType="Cl"
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                           x3="5.00542"
                           xFract="0.09966901"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43789608"/>
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                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8382"
                           zFract="0.43793208"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34199"
                           xFract="0.47378165"
                           y3="4.24858"
                           yFract="0.47363058"
                           z3="9.8122"
                           zFract="0.43436021"/>
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                           id="a69"
                           x3="11.14562"
                           xFract="0.71915882"
                           y3="6.45093"
                           yFract="0.71914798"
                           z3="10.18653"
                           zFract="0.43735613"/>
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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"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
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                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
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                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
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                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
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                           yFract="0.49343384"
                           z3="4.1228"
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
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                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
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                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
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                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
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                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
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                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
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                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
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                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
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                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
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                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
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                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <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"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
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                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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"
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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"
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                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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"/>
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                     <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"/>
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                     <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 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 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 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
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                  <formula concise="Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <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 a67" 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 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22264207"
                           y3="1.9757"
                           yFract="0.22025052"
                           z3="9.56635"
                           zFract="0.43782879"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98542"
                           xFract="0.09773572"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43795379"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8182"
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                  <formula concise="Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <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 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22264207"
                           y3="1.9757"
                           yFract="0.22025052"
                           z3="9.56635"
                           zFract="0.43782879"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98542"
                           xFract="0.09773572"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43795379"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8382"
                           zFract="0.43793208"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.32199"
                           xFract="0.47184836"
                           y3="4.24858"
                           yFract="0.47363058"
                           z3="9.8122"
                           zFract="0.43441792"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.14562"
                           xFract="0.71915882"
                           y3="6.45093"
                           yFract="0.71914798"
                           z3="10.18653"
                           zFract="0.43735613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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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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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
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                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
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                           z3="5.70535"
                           zFract="0.24993113"/>
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                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
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                           y3="3.54552"
                           yFract="0.39525364"
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                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
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                           yFract="0.39350118"
                           z3="7.85972"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.8196269"
                           z3="5.84445"
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                           yFract="0.56885992"
                           z3="5.83542"
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                           yFract="0.81681092"
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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 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</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="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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="8.8207"
                           xFract="0.56915917"
                           y3="5.10506"
                           yFract="0.56911075"
                           z3="6.00861"
                           zFract="0.24932525"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11251"
                           xFract="0.56983883"
                           y3="7.34151"
                           yFract="0.81842961"
                           z3="6.13736"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40357"
                           xFract="0.81853567"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.13814"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70123"
                           xFract="0.81955424"
                           y3="7.35091"
                           yFract="0.81947752"
                           z3="6.3443"
                           zFract="0.25020477"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97503"
                           xFract="0.6436727"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.17936"
                           zFract="0.34722953"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24426"
                           xFract="0.64114623"
                           y3="8.02748"
                           yFract="0.89490136"
                           z3="8.36325"
                           zFract="0.34847159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56276"
                           xFract="0.8951355"
                           y3="5.74881"
                           yFract="0.64087583"
                           z3="8.36383"
                           zFract="0.34850002"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86685"
                           xFract="0.89479316"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.5475"
                           zFract="0.34959546"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43823"
                           xFract="0.22264207"
                           y3="1.9757"
                           yFract="0.22025052"
                           z3="9.56635"
                           zFract="0.43782879"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98542"
                           xFract="0.09773572"
                           y3="6.91824"
                           yFract="0.77124358"
                           z3="9.83876"
                           zFract="0.43795379"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48201"
                           xFract="0.77136201"
                           y3="0.87424"
                           yFract="0.09746005"
                           z3="9.8382"
                           zFract="0.43793208"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34199"
                           xFract="0.47489227"
                           y3="4.22858"
                           yFract="0.47140099"
                           z3="9.8122"
                           zFract="0.43439362"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.14562"
                           xFract="0.71915882"
                           y3="6.45093"
                           yFract="0.71914798"
                           z3="10.18653"
                           zFract="0.43735613"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           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"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
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                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
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                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
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                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
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                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
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                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
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                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           zFract="0.25170249"/>
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                           yFract="0.31742963"
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                           zFract="0.2480081"/>
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                           y3="0.63284"
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                           z3="5.50533"
                           zFract="0.24799111"/>
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                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
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                           z3="7.58547"
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                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
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                           y3="1.26729"
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                           z3="7.73272"
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                           z3="7.85972"
                           zFract="0.34709235"/>
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                           zFract="0.05000415"/>
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
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                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
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                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           y3="7.32699"
                           yFract="0.81681092"
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                           zFract="0.24919545"/>
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                           z3="7.85095"
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                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
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                           yFract="0.64849324"
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                           zFract="0.34748266"/>
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                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
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                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
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                           zFract="0.0500038"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           z3="3.96452"
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                           zFract="0.25101978"/>
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                           z3="5.83627"
                           zFract="0.24871318"/>
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                           zFract="0.24919718"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.27">
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
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                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
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                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
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                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
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                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
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                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
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                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
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                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" 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 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.29">
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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"
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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="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
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                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
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                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
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                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
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                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
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                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
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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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                           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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
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                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
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                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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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 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           z3="6.00336"
                           zFract="0.24919718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36979"
                           xFract="0.64124584"
                           y3="1.28129"
                           yFract="0.14283787"
                           z3="7.85001"
                           zFract="0.34671924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74015"
                           xFract="0.64858335"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.02946"
                           zFract="0.3474628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0057"
                           xFract="0.8939641"
                           y3="1.31876"
                           yFract="0.14701502"
                           z3="8.0720"
                           zFract="0.34951745"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2856"
                           xFract="0.89501958"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="8.09433"
                           zFract="0.34318795"/>
                     <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"/>
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                  <formula concise="Cl5Cu64">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.48596492</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.45263056</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-95.47485346</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4253</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5467185E-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>
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                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
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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"
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                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
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                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
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                        z3="3.48969"
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
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                        z3="3.64797"
                        zFract="0.15000422"/>
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                        id="a8"
                        x3="7.64734"
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05893"
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                        y3="0.61271"
                        yFract="0.06830475"
                        z3="5.42489"
                        zFract="0.25170249"/>
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                        x3="2.36643"
                        xFract="0.07062945"
                        y3="2.84742"
                        yFract="0.31742963"
                        z3="5.50571"
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                        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"
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                        y3="2.86542"
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                        z3="5.70535"
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                        id="a13"
                        x3="2.20519"
                        xFract="0.14231207"
                        y3="1.27589"
                        yFract="0.14223588"
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                        y3="3.54552"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
