<?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">2025-09-13T11:36:09.000</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>
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                        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"/>
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                        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"
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                        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"
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                  <atom elementType="Cu"
                        id="a46"
                        x3="8.74015424"
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                        xFract="0.89396434"
                        y3="1.31876306"
                        yFract="0.14701536"
                        z3="8.07200224"
                        zFract="0.34951754"/>
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                        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"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                        id="a53"
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                        yFract="0.7434335"
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                        id="a54"
                        x3="12.81017899"
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                        y3="8.91133692"
                        yFract="0.9934335"
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
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                        id="a57"
                        x3="8.82070207"
                        xFract="0.56915912"
                        y3="5.10506459"
                        yFract="0.56911126"
                        z3="6.00861004"
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                        id="a58"
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                        id="a59"
                        x3="11.4035688"
                        xFract="0.81853535"
                        y3="5.11038367"
                        yFract="0.56970423"
                        z3="6.13814003"
                        zFract="0.24797075"/>
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                        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"
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                        y3="8.02503523"
                        yFract="0.89462882"
                        z3="8.54749624"
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H5Cl5Cu64">
                  <atomArray count="5 5 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4244.208999999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">744.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 5 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">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05893"
                           xFract="0.0683365"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.42489"
                           zFract="0.25170249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36643"
                           xFract="0.07062945"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64789"
                           xFract="0.31747927"
                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95171"
                           xFract="0.31953477"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20519"
                           xFract="0.14231207"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
                           zFract="0.34915782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50132"
                           xFract="0.14156679"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.73539"
                           zFract="0.34869596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82142"
                           xFract="0.39568628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.73272"
                           zFract="0.3485658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09773"
                           xFract="0.39342049"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.85972"
                           zFract="0.34709235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6256"
                           xFract="0.06789908"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.72747"
                           zFract="0.25108786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91713"
                           xFract="0.06703344"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.84445"
                           zFract="0.24909592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21784"
                           xFract="0.31767987"
                           y3="5.10281"
                           yFract="0.56885992"
                           z3="5.83542"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49321"
                           xFract="0.31745173"
                           y3="7.32699"
                           yFract="0.81681092"
                           z3="6.00332"
                           zFract="0.24919545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78217"
                           xFract="0.14290513"
                           y3="5.75103"
                           yFract="0.64112331"
                           z3="7.85095"
                           zFract="0.34676521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12824"
                           xFract="0.14706113"
                           y3="8.01933"
                           yFract="0.8939928"
                           z3="8.07111"
                           zFract="0.34947326"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41835"
                           xFract="0.39405907"
                           y3="5.81714"
                           yFract="0.64849324"
                           z3="8.02984"
                           zFract="0.34748266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68178"
                           xFract="0.39349695"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.0929"
                           zFract="0.34312032"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21948"
                           xFract="0.56741577"
                           y3="0.60844"
                           yFract="0.06782873"
                           z3="5.72608"
                           zFract="0.25101978"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52227"
                           xFract="0.56890136"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.83627"
                           zFract="0.24871318"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82558"
                           xFract="0.81974803"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.84377"
                           zFract="0.24906136"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81691865"
                           y3="2.8467"
                           yFract="0.31734937"
                           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"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05941"
                           xFract="0.06836791"
                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.42609"
                           zFract="0.25175724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36606"
                           xFract="0.07049539"
                           y3="2.84919"
                           yFract="0.31762695"
                           z3="5.51014"
                           zFract="0.24821509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64798"
                           xFract="0.31752795"
                           y3="0.63212"
                           yFract="0.07046857"
                           z3="5.5050"
                           zFract="0.24797649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94969"
                           xFract="0.31955719"
                           y3="2.8615"
                           yFract="0.31899927"
                           z3="5.69736"
                           zFract="0.24956678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20865"
                           xFract="0.14237442"
                           y3="1.28079"
                           yFract="0.14278213"
                           z3="7.5877"
                           zFract="0.3492448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51325"
                           xFract="0.14228408"
                           y3="3.55337"
                           yFract="0.39612875"
                           z3="7.75968"
                           zFract="0.34979369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8395"
                           xFract="0.3984502"
                           y3="1.24899"
                           yFract="0.13923708"
                           z3="7.77711"
                           zFract="0.35063716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08342"
                           xFract="0.39259254"
                           y3="3.5198"
                           yFract="0.39238638"
                           z3="7.90232"
                           zFract="0.34915892"/>
                     <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="3.62406"
                           xFract="0.06771023"
                           y3="5.08918"
                           yFract="0.56734045"
                           z3="5.7214"
                           zFract="0.25080491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91767"
                           xFract="0.06725668"
                           y3="7.34917"
                           yFract="0.81928354"
                           z3="5.84622"
                           zFract="0.24918296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22144"
                           xFract="0.31797511"
                           y3="5.10376"
                           yFract="0.56896582"
                           z3="5.83432"
                           zFract="0.24860992"/>
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                           id="a28"
                           x3="7.49267"
                           xFract="0.31721961"
                           y3="7.33023"
                           yFract="0.81717212"
                           z3="5.99887"
                           zFract="0.24898178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78289"
                           xFract="0.14404759"
                           y3="5.73171"
                           yFract="0.63896953"
                           z3="7.87116"
                           zFract="0.3477483"/>
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                           id="a30"
                           x3="6.12286"
                           xFract="0.14651498"
                           y3="8.0198"
                           yFract="0.8940452"
                           z3="8.07305"
                           zFract="0.34957946"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42587"
                           xFract="0.39454165"
                           y3="5.82154"
                           yFract="0.64898375"
                           z3="8.04559"
                           zFract="0.34819622"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69343"
                           xFract="0.39495961"
                           y3="8.02049"
                           yFract="0.89412212"
                           z3="8.12925"
                           zFract="0.34481071"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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="6.22129"
                           xFract="0.56765349"
                           y3="0.60731"
                           yFract="0.06770276"
                           z3="5.7150"
                           zFract="0.25049403"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52417"
                           xFract="0.56893564"
                           y3="2.85218"
                           yFract="0.31796028"
                           z3="5.83717"
                           zFract="0.24874564"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82284"
                           xFract="0.81941431"
                           y3="0.60221"
                           yFract="0.06713421"
                           z3="5.8469"
                           zFract="0.24921477"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08698"
                           xFract="0.81714715"
                           y3="2.84356"
                           yFract="0.31699932"
                           z3="5.9964"
                           zFract="0.24887264"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35584"
                           xFract="0.63919935"
                           y3="1.29386"
                           yFract="0.14423917"
                           z3="7.87225"
                           zFract="0.34778711"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74721"
                           xFract="0.6491975"
                           y3="3.53581"
                           yFract="0.39417117"
                           z3="8.0446"
                           zFract="0.34815422"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00364"
                           xFract="0.89406428"
                           y3="1.31337"
                           yFract="0.14641414"
                           z3="8.07391"
                           zFract="0.34962245"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28017"
                           xFract="0.89429367"
                           y3="3.53133"
                           yFract="0.39367174"
                           z3="8.10879"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.6">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.06157"
                           xFract="0.06850896"
                           y3="0.6142"
                           yFract="0.06847085"
                           z3="5.4315"
                           zFract="0.25200405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36441"
                           xFract="0.06989276"
                           y3="2.85717"
                           yFract="0.31851656"
                           z3="5.53009"
                           zFract="0.24914716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6484"
                           xFract="0.31774625"
                           y3="0.62892"
                           yFract="0.07011184"
                           z3="5.50354"
                           zFract="0.24791179"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94059"
                           xFract="0.31965822"
                           y3="2.84384"
                           yFract="0.31703054"
                           z3="5.66137"
                           zFract="0.24792562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2242"
                           xFract="0.14265421"
                           y3="1.30282"
                           yFract="0.14523803"
                           z3="7.59771"
                           zFract="0.34963511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56689"
                           xFract="0.1455078"
                           y3="3.58869"
                           yFract="0.40006622"
                           z3="7.86898"
                           zFract="0.35473337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92087"
                           xFract="0.41088933"
                           y3="1.16663"
                           yFract="0.13005561"
                           z3="7.97684"
                           zFract="0.35995711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01901"
                           xFract="0.38886583"
                           y3="3.47479"
                           yFract="0.38736868"
                           z3="8.09402"
                           zFract="0.35845852"/>
                     <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"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61717"
                           xFract="0.06686318"
                           y3="5.09244"
                           yFract="0.56770387"
                           z3="5.69408"
                           zFract="0.24953122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92013"
                           xFract="0.06826413"
                           y3="7.33531"
                           yFract="0.81773843"
                           z3="5.85421"
                           zFract="0.24957573"/>
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                           id="a27"
                           x3="6.23762"
                           xFract="0.31930203"
                           y3="5.10803"
                           yFract="0.56944184"
                           z3="5.82938"
                           zFract="0.24832318"/>
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                           id="a28"
                           x3="7.49026"
                           xFract="0.31617756"
                           y3="7.3448"
                           yFract="0.81879638"
                           z3="5.97888"
                           zFract="0.24802188"/>
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                           id="a29"
                           x3="4.78615"
                           xFract="0.14918948"
                           y3="5.64479"
                           yFract="0.62927971"
                           z3="7.96209"
                           zFract="0.35217137"/>
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                           x3="6.09864"
                           xFract="0.14405659"
                           y3="8.02191"
                           yFract="0.89428042"
                           z3="8.08178"
                           zFract="0.35005744"/>
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                           x3="7.45972"
                           xFract="0.39671423"
                           y3="5.84134"
                           yFract="0.65119105"
                           z3="8.11647"
                           zFract="0.35140744"/>
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                           id="a32"
                           x3="8.74586"
                           xFract="0.40154206"
                           y3="7.99322"
                           yFract="0.89108207"
                           z3="8.29283"
                           zFract="0.3524177"/>
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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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                           id="a35"
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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"/>
                     <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="6.22943"
                           xFract="0.56872188"
                           y3="0.60224"
                           yFract="0.06713756"
                           z3="5.66512"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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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"/>
                     <atom elementType="Cu"
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                           y3="0.61371"
                           yFract="0.06841623"
                           z3="5.42933"
                           zFract="0.25190506"/>
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                           xFract="0.07013425"
                           y3="2.85397"
                           yFract="0.31815983"
                           z3="5.52208"
                           zFract="0.24877293"/>
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                           xFract="0.31765874"
                           y3="0.6302"
                           yFract="0.07025453"
                           z3="5.50412"
                           zFract="0.24793749"/>
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                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.67581"
                           zFract="0.24858409"/>
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                           y3="1.29398"
                           yFract="0.14425255"
                           z3="7.59369"
                           zFract="0.34947833"/>
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                           z3="7.82512"
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                           xFract="0.40589793"
                           y3="1.19968"
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                           z3="7.89669"
                           zFract="0.35621708"/>
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                           z3="8.01709"
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                           zFract="0.05000415"/>
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                           xFract="0.16843391"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06720369"
                           y3="5.09113"
                           yFract="0.56755784"
                           z3="5.70504"
                           zFract="0.25004217"/>
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                           id="a26"
                           x3="4.91915"
                           xFract="0.06786065"
                           y3="7.34087"
                           yFract="0.81835826"
                           z3="5.85101"
                           zFract="0.2494184"/>
                     <atom elementType="Cu"
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                           x3="6.23113"
                           xFract="0.31876963"
                           y3="5.10632"
                           yFract="0.56925121"
                           z3="5.83137"
                           zFract="0.24843859"/>
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                           id="a28"
                           x3="7.49123"
                           xFract="0.31659618"
                           y3="7.33895"
                           yFract="0.81814422"
                           z3="5.9869"
                           zFract="0.24840699"/>
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                           xFract="0.14712592"
                           y3="5.67967"
                           yFract="0.63316812"
                           z3="7.9256"
                           zFract="0.35039641"/>
                     <atom elementType="Cu"
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                           x3="6.10836"
                           xFract="0.14504337"
                           y3="8.02106"
                           yFract="0.89418566"
                           z3="8.07828"
                           zFract="0.34986579"/>
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                           x3="7.44614"
                           xFract="0.395843"
                           y3="5.83339"
                           yFract="0.65030479"
                           z3="8.08803"
                           zFract="0.35011897"/>
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                           id="a32"
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                           xFract="0.39890017"
                           y3="8.00417"
                           yFract="0.89230277"
                           z3="8.22719"
                           zFract="0.34936522"/>
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                           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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                           y3="1.51089"
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                           xFract="0.91843449"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.60427"
                           yFract="0.06736386"
                           z3="5.68514"
                           zFract="0.24907717"/>
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                           xFract="0.56902562"
                           y3="2.85942"
                           yFract="0.31876739"
                           z3="5.83961"
                           zFract="0.2488339"/>
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                           id="a43"
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                           xFract="0.81851586"
                           y3="0.60556"
                           yFract="0.06750767"
                           z3="5.85533"
                           zFract="0.24962791"/>
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                           id="a44"
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                           xFract="0.8177625"
                           y3="2.83509"
                           yFract="0.31605509"
                           z3="5.97763"
                           zFract="0.24799746"/>
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                           x3="7.31824"
                           xFract="0.63368337"
                           y3="1.32774"
                           yFract="0.14801611"
                           z3="7.93218"
                           zFract="0.3506647"/>
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                           x3="8.76621"
                           xFract="0.65084976"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.08542"
                           zFract="0.3500185"/>
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                           id="a47"
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                           xFract="0.89433355"
                           y3="1.29886"
                           yFract="0.14479657"
                           z3="8.07904"
                           zFract="0.34990458"/>
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                           xFract="0.89233901"
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                           z3="8.14773"
                           zFract="0.34574126"/>
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                           y3="7.33573"
                           yFract="0.81778525"
                           z3="6.10826"
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.8">
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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"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06116"
                           xFract="0.06848932"
                           y3="0.61384"
                           yFract="0.06843072"
                           z3="5.4321"
                           zFract="0.25203412"/>
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                           x3="2.3646"
                           xFract="0.06994888"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.53093"
                           zFract="0.24918735"/>
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                           x3="3.64946"
                           xFract="0.31797088"
                           y3="0.62672"
                           yFract="0.06986658"
                           z3="5.51424"
                           zFract="0.24841691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94415"
                           xFract="0.31976967"
                           y3="2.84803"
                           yFract="0.31749764"
                           z3="5.68214"
                           zFract="0.24888765"/>
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                           x3="2.2224"
                           xFract="0.1428245"
                           y3="1.29662"
                           yFract="0.14454686"
                           z3="7.59161"
                           zFract="0.34936304"/>
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                           id="a14"
                           x3="3.53168"
                           xFract="0.14334259"
                           y3="3.56639"
                           yFract="0.39758022"
                           z3="7.82478"
                           zFract="0.3527882"/>
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                           x3="4.87157"
                           xFract="0.40343329"
                           y3="1.21508"
                           yFract="0.1354568"
                           z3="7.8989"
                           zFract="0.35634361"/>
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                           xFract="0.39121096"
                           y3="3.49432"
                           yFract="0.38954588"
                           z3="8.02265"
                           zFract="0.35495846"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09087"
                           yFract="0.56752885"
                           z3="5.70879"
                           zFract="0.25021826"/>
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                           y3="7.33719"
                           yFract="0.81794801"
                           z3="5.85606"
                           zFract="0.24966542"/>
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                           xFract="0.31901543"
                           y3="5.1040"
                           yFract="0.56899258"
                           z3="5.8402"
                           zFract="0.2488553"/>
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                           y3="7.34148"
                           yFract="0.81842626"
                           z3="5.99458"
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                           y3="5.6883"
                           yFract="0.63413019"
                           z3="7.92648"
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                           y3="8.02081"
                           yFract="0.89415779"
                           z3="8.07463"
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                           xFract="0.39526421"
                           y3="5.82933"
                           yFract="0.64985218"
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                           y3="8.01685"
                           yFract="0.89371633"
                           z3="8.22792"
                           zFract="0.34938767"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.74343314"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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="1.06249"
                           xFract="0.06859678"
                           y3="0.61422"
                           yFract="0.06847308"
                           z3="5.44019"
                           zFract="0.25241109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36322"
                           xFract="0.06940733"
                           y3="2.86384"
                           yFract="0.31926013"
                           z3="5.55671"
                           zFract="0.25039457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65306"
                           xFract="0.31888307"
                           y3="0.61656"
                           yFract="0.06873395"
                           z3="5.54373"
                           zFract="0.24981393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94389"
                           xFract="0.32021433"
                           y3="2.83957"
                           yFract="0.31655452"
                           z3="5.70062"
                           zFract="0.24977385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23533"
                           xFract="0.14364679"
                           y3="1.30432"
                           yFract="0.14540525"
                           z3="7.58555"
                           zFract="0.34902715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49178"
                           xFract="0.14080176"
                           y3="3.54269"
                           yFract="0.39493815"
                           z3="7.82379"
                           zFract="0.35289624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82302"
                           xFract="0.39624577"
                           y3="1.2600"
                           yFract="0.14046447"
                           z3="7.90536"
                           zFract="0.35671326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08259"
                           xFract="0.39368845"
                           y3="3.49862"
                           yFract="0.39002524"
                           z3="8.03887"
                           zFract="0.35563496"/>
                     <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="3.62152"
                           xFract="0.06741417"
                           y3="5.09009"
                           yFract="0.5674419"
                           z3="5.71972"
                           zFract="0.2507315"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91538"
                           xFract="0.06829643"
                           y3="7.32646"
                           yFract="0.81675184"
                           z3="5.87079"
                           zFract="0.25038596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23586"
                           xFract="0.31972997"
                           y3="5.09726"
                           yFract="0.56824121"
                           z3="5.86596"
                           zFract="0.25007098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50303"
                           xFract="0.31718595"
                           y3="7.34887"
                           yFract="0.8192501"
                           z3="6.01697"
                           zFract="0.24977417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80205"
                           xFract="0.14691257"
                           y3="5.71347"
                           yFract="0.63693614"
                           z3="7.92906"
                           zFract="0.35045343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11794"
                           xFract="0.14602495"
                           y3="8.02006"
                           yFract="0.89407418"
                           z3="8.06398"
                           zFract="0.34916558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41358"
                           xFract="0.39357966"
                           y3="5.81747"
                           yFract="0.64853003"
                           z3="8.07965"
                           zFract="0.3498444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71235"
                           xFract="0.39493709"
                           y3="8.05383"
                           yFract="0.89783885"
                           z3="8.23007"
                           zFract="0.34945406"/>
                     <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="6.22992"
                           xFract="0.56869872"
                           y3="0.60351"
                           yFract="0.06727914"
                           z3="5.69338"
                           zFract="0.2494561"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52214"
                           xFract="0.56785425"
                           y3="2.86812"
                           yFract="0.31973726"
                           z3="5.87517"
                           zFract="0.25051656"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80026"
                           xFract="0.81690399"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.87893"
                           zFract="0.25078028"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09346"
                           xFract="0.81828165"
                           y3="2.83441"
                           yFract="0.31597928"
                           z3="5.99017"
                           zFract="0.24857549"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39449"
                           xFract="0.6413378"
                           y3="1.32263"
                           yFract="0.14744645"
                           z3="7.91501"
                           zFract="0.34964365"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72508"
                           xFract="0.64806176"
                           y3="3.51774"
                           yFract="0.39215673"
                           z3="8.08399"
                           zFract="0.35010548"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99641"
                           xFract="0.89438884"
                           y3="1.29494"
                           yFract="0.14435957"
                           z3="8.06442"
                           zFract="0.34922665"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35562"
                           xFract="0.9032435"
                           y3="3.5015"
                           yFract="0.3903463"
                           z3="8.10211"
                           zFract="0.3433965"/>
                     <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="8.81231"
                           xFract="0.56868912"
                           y3="5.09892"
                           yFract="0.56842626"
                           z3="5.97525"
                           zFract="0.24778681"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11746"
                           xFract="0.57089151"
                           y3="7.33117"
                           yFract="0.81727691"
                           z3="6.13247"
                           zFract="0.24770553"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40727"
                           xFract="0.81857569"
                           y3="5.1161"
                           yFract="0.57034148"
                           z3="6.14128"
                           zFract="0.24809857"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68342"
                           xFract="0.81725235"
                           y3="7.36136"
                           yFract="0.82064248"
                           z3="6.38541"
                           zFract="0.25217702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00631"
                           xFract="0.64849169"
                           y3="5.74027"
                           yFract="0.63992379"
                           z3="8.24315"
                           zFract="0.35020094"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26949"
                           xFract="0.64529044"
                           y3="7.99677"
                           yFract="0.89147782"
                           z3="8.44733"
                           zFract="0.35241441"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54716"
                           xFract="0.89121471"
                           y3="5.79226"
                           yFract="0.64571962"
                           z3="8.36406"
                           zFract="0.34848331"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85021"
                           xFract="0.89333071"
                           y3="8.02241"
                           yFract="0.89433616"
                           z3="8.55481"
                           zFract="0.34999253"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.12719"
                           xFract="0.19297425"
                           y3="1.96852"
                           yFract="0.21945009"
                           z3="9.63382"
                           zFract="0.44191948"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.02173"
                           xFract="0.09623726"
                           y3="7.00843"
                           yFract="0.78129794"
                           z3="9.85946"
                           zFract="0.43867439"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.58729"
                           xFract="0.78282828"
                           y3="0.85102"
                           yFract="0.09487149"
                           z3="9.86759"
                           zFract="0.4390528"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.35638"
                           xFract="0.47485557"
                           y3="4.25429"
                           yFract="0.47426713"
                           z3="9.94951"
                           zFract="0.44078327"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.3905"
                           xFract="0.74491911"
                           y3="6.41331"
                           yFract="0.71495411"
                           z3="10.28223"
                           zFract="0.44122457"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.06589"
                           xFract="0.47697568"
                           y3="1.96972"
                           yFract="0.21958387"
                           z3="8.76203"
                           zFract="0.39233328"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.70677"
                           xFract="0.21885721"
                           y3="4.25204"
                           yFract="0.4740163"
                           z3="8.7531"
                           zFract="0.39202226"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.04293"
                           xFract="0.74215133"
                           y3="4.1174"
                           yFract="0.45900667"
                           z3="9.02394"
                           zFract="0.38961957"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.62819"
                           xFract="0.46854638"
                           y3="6.58178"
                           yFract="0.73373511"
                           z3="8.99281"
                           zFract="0.38811826"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.9715"
                           xFract="0.47858344"
                           y3="8.73937"
                           yFract="0.97426267"
                           z3="9.30297"
                           zFract="0.39526263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                     <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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61432"
                           yFract="0.06848423"
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                           zFract="0.252309"/>
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                           y3="2.86053"
                           yFract="0.31889113"
                           z3="5.54568"
                           zFract="0.24985159"/>
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                           xFract="0.31901972"
                           y3="0.61772"
                           yFract="0.06886326"
                           z3="5.54822"
                           zFract="0.25001769"/>
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                           xFract="0.32022507"
                           y3="2.83828"
                           yFract="0.31641071"
                           z3="5.70843"
                           zFract="0.25014606"/>
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                           y3="1.29643"
                           yFract="0.14452568"
                           z3="7.5811"
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                           y3="3.54158"
                           yFract="0.39481441"
                           z3="7.81597"
                           zFract="0.35254392"/>
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                           y3="1.25928"
                           yFract="0.1403842"
                           z3="7.89352"
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                           y3="3.51198"
                           yFract="0.39151461"
                           z3="8.03377"
                           zFract="0.35534177"/>
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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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.81928243"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06294"
                           xFract="0.06862695"
                           y3="0.61446"
                           yFract="0.06849984"
                           z3="5.43503"
                           zFract="0.2521661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38682"
                           xFract="0.07212898"
                           y3="2.85591"
                           yFract="0.3183761"
                           z3="5.5303"
                           zFract="0.2490945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65804"
                           xFract="0.31920953"
                           y3="0.61935"
                           yFract="0.06904498"
                           z3="5.55449"
                           zFract="0.25030223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94237"
                           xFract="0.32023955"
                           y3="2.83647"
                           yFract="0.31620893"
                           z3="5.71933"
                           zFract="0.25066558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22862"
                           xFract="0.14404771"
                           y3="1.28542"
                           yFract="0.14329828"
                           z3="7.5749"
                           zFract="0.34857593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47971"
                           xFract="0.13978329"
                           y3="3.54002"
                           yFract="0.3946405"
                           z3="7.80506"
                           zFract="0.35205241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80404"
                           xFract="0.39450715"
                           y3="1.25827"
                           yFract="0.14027161"
                           z3="7.87701"
                           zFract="0.35543423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10784"
                           xFract="0.39435168"
                           y3="3.53063"
                           yFract="0.39359371"
                           z3="8.02666"
                           zFract="0.35493294"/>
                     <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="3.62602"
                           xFract="0.06791302"
                           y3="5.08894"
                           yFract="0.5673137"
                           z3="5.73254"
                           zFract="0.2513249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91436"
                           xFract="0.06835165"
                           y3="7.32369"
                           yFract="0.81644304"
                           z3="5.87371"
                           zFract="0.25053121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23635"
                           xFract="0.32006832"
                           y3="5.09202"
                           yFract="0.56765705"
                           z3="5.88145"
                           zFract="0.25080866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50979"
                           xFract="0.31780053"
                           y3="7.34957"
                           yFract="0.81932813"
                           z3="6.03044"
                           zFract="0.25038859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79943"
                           xFract="0.14441918"
                           y3="5.75381"
                           yFract="0.64143323"
                           z3="7.91008"
                           zFract="0.34949872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12404"
                           xFract="0.14648799"
                           y3="8.02234"
                           yFract="0.89432836"
                           z3="8.06065"
                           zFract="0.34898716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41241"
                           xFract="0.39438227"
                           y3="5.80098"
                           yFract="0.64669173"
                           z3="8.08286"
                           zFract="0.35002666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71255"
                           xFract="0.39445109"
                           y3="8.06293"
                           yFract="0.89885332"
                           z3="8.21923"
                           zFract="0.34892718"/>
                     <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="6.22685"
                           xFract="0.56837308"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.71448"
                           zFract="0.25045894"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51838"
                           xFract="0.5672248"
                           y3="2.87291"
                           yFract="0.32027125"
                           z3="5.88403"
                           zFract="0.25093715"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80304"
                           xFract="0.8172699"
                           y3="0.60636"
                           yFract="0.06759685"
                           z3="5.8760"
                           zFract="0.25063703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08981"
                           xFract="0.81790716"
                           y3="2.8348"
                           yFract="0.31602276"
                           z3="5.99767"
                           zFract="0.24893899"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41403"
                           xFract="0.64480038"
                           y3="1.29429"
                           yFract="0.14428711"
                           z3="7.89416"
                           zFract="0.34865153"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73535"
                           xFract="0.64822709"
                           y3="3.53264"
                           yFract="0.39381778"
                           z3="8.09674"
                           zFract="0.35065212"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00826"
                           xFract="0.89537938"
                           y3="1.29773"
                           yFract="0.1446706"
                           z3="8.0593"
                           zFract="0.34894639"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30198"
                           xFract="0.89693169"
                           y3="3.52179"
                           yFract="0.39260822"
                           z3="8.12512"
                           zFract="0.3446023"/>
                     <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="8.81392"
                           xFract="0.56885697"
                           y3="5.0987"
                           yFract="0.56840174"
                           z3="5.99173"
                           zFract="0.24855955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11446"
                           xFract="0.57084418"
                           y3="7.3268"
                           yFract="0.81678974"
                           z3="6.15138"
                           zFract="0.24861309"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4039"
                           xFract="0.81806945"
                           y3="5.11935"
                           yFract="0.57070379"
                           z3="6.14271"
                           zFract="0.24817029"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68336"
                           xFract="0.81717991"
                           y3="7.36256"
                           yFract="0.82077626"
                           z3="6.37774"
                           zFract="0.25181355"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99702"
                           xFract="0.64834613"
                           y3="5.72672"
                           yFract="0.63841324"
                           z3="8.26155"
                           zFract="0.35111792"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28408"
                           xFract="0.64619933"
                           y3="8.0058"
                           yFract="0.89248448"
                           z3="8.44239"
                           zFract="0.35212431"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57104"
                           xFract="0.89430827"
                           y3="5.77812"
                           yFract="0.6441433"
                           z3="8.35698"
                           zFract="0.3481042"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8603"
                           xFract="0.89442267"
                           y3="8.02031"
                           yFract="0.89410205"
                           z3="8.56563"
                           zFract="0.35047708"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.0328"
                           xFract="0.18375235"
                           y3="1.97028"
                           yFract="0.2196463"
                           z3="9.66199"
                           zFract="0.44351711"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.04641"
                           xFract="0.09792658"
                           y3="7.02097"
                           yFract="0.78269589"
                           z3="9.86525"
                           zFract="0.43885523"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.60921"
                           xFract="0.78437853"
                           y3="0.86126"
                           yFract="0.09601304"
                           z3="9.87851"
                           zFract="0.43948732"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34852"
                           xFract="0.47420741"
                           y3="4.25228"
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                  <formula concise="H5Cl5Cu64">
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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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                           yFract="0.06931922"
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                           yFract="0.39409202"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" 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 a57" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <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 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06342"
                           xFract="0.0687411"
                           y3="0.61324"
                           yFract="0.06836383"
                           z3="5.41846"
                           zFract="0.25138548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3848"
                           xFract="0.07202978"
                           y3="2.85418"
                           yFract="0.31818324"
                           z3="5.52146"
                           zFract="0.24868641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66136"
                           xFract="0.31922892"
                           y3="0.62478"
                           yFract="0.06965031"
                           z3="5.53924"
                           zFract="0.24956455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94746"
                           xFract="0.32054554"
                           y3="2.83982"
                           yFract="0.31658239"
                           z3="5.72529"
                           zFract="0.25092631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21257"
                           xFract="0.14235408"
                           y3="1.28798"
                           yFract="0.14358367"
                           z3="7.57434"
                           zFract="0.34859156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47027"
                           xFract="0.13954992"
                           y3="3.52779"
                           yFract="0.3932771"
                           z3="7.7875"
                           zFract="0.35127213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8111"
                           xFract="0.39506021"
                           y3="1.2606"
                           yFract="0.14053136"
                           z3="7.84963"
                           zFract="0.35411901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11459"
                           xFract="0.39445774"
                           y3="3.54047"
                           yFract="0.39469067"
                           z3="8.0211"
                           zFract="0.35463488"/>
                     <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="3.63031"
                           xFract="0.06836492"
                           y3="5.08827"
                           yFract="0.567239"
                           z3="5.72591"
                           zFract="0.25100104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91769"
                           xFract="0.06822152"
                           y3="7.33183"
                           yFract="0.81735048"
                           z3="5.86092"
                           zFract="0.24990496"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23828"
                           xFract="0.32015104"
                           y3="5.09389"
                           yFract="0.56786552"
                           z3="5.87615"
                           zFract="0.25055008"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51122"
                           xFract="0.31817366"
                           y3="7.34534"
                           yFract="0.81885657"
                           z3="6.02836"
                           zFract="0.25029346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79325"
                           xFract="0.14248516"
                           y3="5.77788"
                           yFract="0.64411655"
                           z3="7.89768"
                           zFract="0.3488917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13077"
                           xFract="0.14709578"
                           y3="8.02311"
                           yFract="0.8944142"
                           z3="8.06206"
                           zFract="0.34903294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41953"
                           xFract="0.39562305"
                           y3="5.79103"
                           yFract="0.6455825"
                           z3="8.09866"
                           zFract="0.3507677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70579"
                           xFract="0.39533363"
                           y3="8.03527"
                           yFract="0.89576979"
                           z3="8.19932"
                           zFract="0.34805413"/>
                     <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="6.22638"
                           xFract="0.56833931"
                           y3="0.60382"
                           yFract="0.0673137"
                           z3="5.7212"
                           zFract="0.2507775"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52186"
                           xFract="0.56749899"
                           y3="2.87403"
                           yFract="0.32039611"
                           z3="5.87972"
                           zFract="0.25072203"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8144"
                           xFract="0.81864955"
                           y3="0.60129"
                           yFract="0.06703165"
                           z3="5.86029"
                           zFract="0.249872"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09044"
                           xFract="0.81794196"
                           y3="2.83527"
                           yFract="0.31607516"
                           z3="5.99684"
                           zFract="0.24889725"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40224"
                           xFract="0.64436984"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="7.89745"
                           zFract="0.348862"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71145"
                           xFract="0.64613893"
                           y3="3.52864"
                           yFract="0.39337186"
                           z3="8.10615"
                           zFract="0.35117144"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01611"
                           xFract="0.89604824"
                           y3="1.29935"
                           yFract="0.1448512"
                           z3="8.06256"
                           zFract="0.34907474"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3116"
                           xFract="0.89844801"
                           y3="3.51123"
                           yFract="0.391431"
                           z3="8.10842"
                           zFract="0.34380478"/>
                     <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="8.81467"
                           xFract="0.56889726"
                           y3="5.09928"
                           yFract="0.5684664"
                           z3="6.00094"
                           zFract="0.24899067"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11731"
                           xFract="0.57138845"
                           y3="7.32196"
                           yFract="0.81625018"
                           z3="6.15761"
                           zFract="0.24890669"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40707"
                           xFract="0.81843919"
                           y3="5.11821"
                           yFract="0.57057671"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <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 a58" order="S"/>
                     <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"/>
                     <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 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06547"
                           xFract="0.06900867"
                           y3="0.61199"
                           yFract="0.06822448"
                           z3="5.41302"
                           zFract="0.25112516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37826"
                           xFract="0.07140315"
                           y3="2.85408"
                           yFract="0.31817209"
                           z3="5.51895"
                           zFract="0.24858711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65938"
                           xFract="0.31900643"
                           y3="0.62534"
                           yFract="0.06971274"
                           z3="5.52966"
                           zFract="0.24911763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95184"
                           xFract="0.3207407"
                           y3="2.84393"
                           yFract="0.31704057"
                           z3="5.71931"
                           zFract="0.25062485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21067"
                           xFract="0.14232979"
                           y3="1.28511"
                           yFract="0.14326373"
                           z3="7.56805"
                           zFract="0.34830527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4749"
                           xFract="0.14045339"
                           y3="3.51958"
                           yFract="0.39236185"
                           z3="7.77988"
                           zFract="0.3509132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80646"
                           xFract="0.39510647"
                           y3="1.25169"
                           yFract="0.13953807"
                           z3="7.82933"
                           zFract="0.35319014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1030"
                           xFract="0.39321856"
                           y3="3.54261"
                           yFract="0.39492923"
                           z3="8.01846"
                           zFract="0.35454028"/>
                     <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="3.63214"
                           xFract="0.06847907"
                           y3="5.0894"
                           yFract="0.56736498"
                           z3="5.71704"
                           zFract="0.25057565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92079"
                           xFract="0.06821076"
                           y3="7.33742"
                           yFract="0.81797366"
                           z3="5.8526"
                           zFract="0.24949439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24107"
                           xFract="0.32015807"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.86906"
                           zFract="0.25019984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50918"
                           xFract="0.31819581"
                           y3="7.34139"
                           yFract="0.81841623"
                           z3="6.02122"
                           zFract="0.2499693"/>
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                           id="a29"
                           x3="4.79299"
                           xFract="0.1424628"
                           y3="5.77783"
                           yFract="0.64411097"
                           z3="7.89135"
                           zFract="0.34859408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1369"
                           xFract="0.1476056"
                           y3="8.0246"
                           yFract="0.8945803"
                           z3="8.05666"
                           zFract="0.34875815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41286"
                           xFract="0.3953548"
                           y3="5.78425"
                           yFract="0.64482667"
                           z3="8.10505"
                           zFract="0.35109956"/>
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                           id="a32"
                           x3="8.70209"
                           xFract="0.39491711"
                           y3="8.03633"
                           yFract="0.89588796"
                           z3="8.17662"
                           zFract="0.34699274"/>
                     <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="6.23173"
                           xFract="0.56897808"
                           y3="0.60163"
                           yFract="0.06706955"
                           z3="5.71366"
                           zFract="0.25041021"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52684"
                           xFract="0.56813087"
                           y3="2.87132"
                           yFract="0.320094"
                           z3="5.87497"
                           zFract="0.25048822"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81711"
                           xFract="0.81898648"
                           y3="0.59994"
                           yFract="0.06688115"
                           z3="5.85792"
                           zFract="0.24975469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08971"
                           xFract="0.81785474"
                           y3="2.83557"
                           yFract="0.3161086"
                           z3="5.99485"
                           zFract="0.24880503"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40036"
                           xFract="0.6444802"
                           y3="1.27626"
                           yFract="0.14227713"
                           z3="7.89755"
                           zFract="0.34888093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70654"
                           xFract="0.64589865"
                           y3="3.52442"
                           yFract="0.39290142"
                           z3="8.11331"
                           zFract="0.35153025"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01478"
                           xFract="0.89584693"
                           y3="1.30066"
                           yFract="0.14499724"
                           z3="8.05777"
                           zFract="0.34885054"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30844"
                           xFract="0.89806981"
                           y3="3.51254"
                           yFract="0.39157704"
                           z3="8.09972"
                           zFract="0.34340151"/>
                     <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"
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                           yFract="0.91843362"
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                           z3="5.71249"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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="1.06851"
                           xFract="0.06934862"
                           y3="0.61116"
                           yFract="0.06813196"
                           z3="5.40948"
                           zFract="0.25095086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36854"
                           xFract="0.07038305"
                           y3="2.85553"
                           yFract="0.31833373"
                           z3="5.51662"
                           zFract="0.24850287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65454"
                           xFract="0.31852525"
                           y3="0.62558"
                           yFract="0.06973949"
                           z3="5.51105"
                           zFract="0.24825374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95742"
                           xFract="0.3210152"
                           y3="2.8487"
                           yFract="0.31757233"
                           z3="5.69875"
                           zFract="0.24963139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21151"
                           xFract="0.14287023"
                           y3="1.27684"
                           yFract="0.14234179"
                           z3="7.5404"
                           zFract="0.34701297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4808"
                           xFract="0.14185779"
                           y3="3.50456"
                           yFract="0.39068743"
                           z3="7.76304"
                           zFract="0.35012726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80642"
                           xFract="0.39586227"
                           y3="1.23801"
                           yFract="0.13801303"
                           z3="7.79191"
                           zFract="0.35144877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07939"
                           xFract="0.39161657"
                           y3="3.53036"
                           yFract="0.39356361"
                           z3="8.00933"
                           zFract="0.35419839"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63548"
                           xFract="0.06872307"
                           y3="5.09082"
                           yFract="0.56752328"
                           z3="5.70135"
                           zFract="0.24982387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92453"
                           xFract="0.06826631"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="5.84571"
                           zFract="0.24914954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24801"
                           xFract="0.32049462"
                           y3="5.10464"
                           yFract="0.56906393"
                           z3="5.85734"
                           zFract="0.24961716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50676"
                           xFract="0.31847166"
                           y3="7.33221"
                           yFract="0.81739285"
                           z3="6.00517"
                           zFract="0.24923486"/>
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                           id="a29"
                           x3="4.79535"
                           xFract="0.14254322"
                           y3="5.78049"
                           yFract="0.64440751"
                           z3="7.87902"
                           zFract="0.34800147"/>
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                           id="a30"
                           x3="6.14008"
                           xFract="0.1479974"
                           y3="8.02308"
                           yFract="0.89441085"
                           z3="8.04171"
                           zFract="0.34804663"/>
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                           x3="7.40829"
                           xFract="0.39497691"
                           y3="5.7831"
                           yFract="0.64469847"
                           z3="8.11721"
                           zFract="0.351688"/>
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                           id="a32"
                           x3="8.69995"
                           xFract="0.39570203"
                           y3="8.01847"
                           yFract="0.89389693"
                           z3="8.14812"
                           zFract="0.34568498"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.24472"
                           xFract="0.57056416"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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="1.06912"
                           xFract="0.0693987"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.40938"
                           zFract="0.25094412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36652"
                           xFract="0.07014336"
                           y3="2.85633"
                           yFract="0.31842292"
                           z3="5.51607"
                           zFract="0.24848143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.31837134"
                           y3="0.62581"
                           yFract="0.06976513"
                           z3="5.5045"
                           zFract="0.24794874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9585"
                           xFract="0.32108462"
                           y3="2.84933"
                           yFract="0.31764256"
                           z3="5.69046"
                           zFract="0.24923635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21193"
                           xFract="0.14307854"
                           y3="1.27382"
                           yFract="0.14200512"
                           z3="7.52752"
                           zFract="0.34640951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48081"
                           xFract="0.14213585"
                           y3="3.49957"
                           yFract="0.39013114"
                           z3="7.75617"
                           zFract="0.34981165"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80977"
                           xFract="0.39633159"
                           y3="1.23539"
                           yFract="0.13772095"
                           z3="7.77961"
                           zFract="0.35086354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07275"
                           xFract="0.39141508"
                           y3="3.52243"
                           yFract="0.39267957"
                           z3="8.00501"
                           zFract="0.3540271"/>
                     <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="3.63671"
                           xFract="0.0688353"
                           y3="5.09094"
                           yFract="0.56753665"
                           z3="5.69679"
                           zFract="0.24960511"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92516"
                           xFract="0.06829722"
                           y3="7.34347"
                           yFract="0.81864811"
                           z3="5.84564"
                           zFract="0.24914352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25065"
                           xFract="0.32070039"
                           y3="5.10553"
                           yFract="0.56916314"
                           z3="5.85419"
                           zFract="0.24945954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50665"
                           xFract="0.31865261"
                           y3="7.32876"
                           yFract="0.81700824"
                           z3="5.99969"
                           zFract="0.24898256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79646"
                           xFract="0.14245671"
                           y3="5.78398"
                           yFract="0.64479657"
                           z3="7.87448"
                           zFract="0.34777838"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13878"
                           xFract="0.14797002"
                           y3="8.02131"
                           yFract="0.89421353"
                           z3="8.0361"
                           zFract="0.34778883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41015"
                           xFract="0.39500788"
                           y3="5.78578"
                           yFract="0.64499724"
                           z3="8.12186"
                           zFract="0.35189741"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70039"
                           xFract="0.39649757"
                           y3="8.00491"
                           yFract="0.89238527"
                           z3="8.14324"
                           zFract="0.34547627"/>
                     <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="6.24926"
                           xFract="0.57112908"
                           y3="0.59341"
                           yFract="0.06615319"
                           z3="5.68322"
                           zFract="0.24893812"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53567"
                           xFract="0.56930872"
                           y3="2.86548"
                           yFract="0.31944296"
                           z3="5.87127"
                           zFract="0.25029804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8152"
                           xFract="0.81873743"
                           y3="0.6011"
                           yFract="0.06701047"
                           z3="5.86559"
                           zFract="0.2501199"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08638"
                           xFract="0.81751174"
                           y3="2.83595"
                           yFract="0.31615096"
                           z3="5.98707"
                           zFract="0.24844718"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39253"
                           xFract="0.64366112"
                           y3="1.27738"
                           yFract="0.14240199"
                           z3="7.88795"
                           zFract="0.34844901"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70855"
                           xFract="0.64640003"
                           y3="3.51889"
                           yFract="0.39228493"
                           z3="8.12974"
                           zFract="0.35230835"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00968"
                           xFract="0.89521678"
                           y3="1.30313"
                           yFract="0.14527259"
                           z3="8.02895"
                           zFract="0.34750228"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2892"
                           xFract="0.89562246"
                           y3="3.52312"
                           yFract="0.39275649"
                           z3="8.09821"
                           zFract="0.34336816"/>
                     <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="8.82226"
                           xFract="0.56970702"
                           y3="5.09791"
                           yFract="0.56831367"
                           z3="6.01346"
                           zFract="0.24956137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14005"
                           xFract="0.57396032"
                           y3="7.31523"
                           yFract="0.81549992"
                           z3="6.1334"
                           zFract="0.24771082"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41252"
                           xFract="0.81879608"
                           y3="5.12127"
                           yFract="0.57091783"
                           z3="6.15114"
                           zFract="0.24853968"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70979"
                           xFract="0.82001629"
                           y3="7.35749"
                           yFract="0.82021105"
                           z3="6.38053"
                           zFract="0.25187731"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00284"
                           xFract="0.64851278"
                           y3="5.73385"
                           yFract="0.63920809"
                           z3="8.33074"
                           zFract="0.3543515"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28989"
                           xFract="0.64790433"
                           y3="7.98521"
                           yFract="0.89018911"
                           z3="8.43378"
                           zFract="0.35173598"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59253"
                           xFract="0.89774055"
                           y3="5.75372"
                           yFract="0.64142319"
                           z3="8.31743"
                           zFract="0.34621817"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89203"
                           xFract="0.89690343"
                           y3="8.03087"
                           yFract="0.89527928"
                           z3="8.57596"
                           zFract="0.35085494"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.74673"
                           xFract="0.15205964"
                           y3="2.04303"
                           yFract="0.22775645"
                           z3="9.60973"
                           zFract="0.44175703"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16093"
                           xFract="0.10848572"
                           y3="7.03017"
                           yFract="0.78372151"
                           z3="9.87006"
                           zFract="0.4387362"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.64701"
                           xFract="0.78344336"
                           y3="0.9439"
                           yFract="0.10522572"
                           z3="9.87022"
                           zFract="0.43884936"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.28795"
                           xFract="0.47024271"
                           y3="4.21824"
                           yFract="0.47024829"
                           z3="9.99306"
                           zFract="0.44309429"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.67336"
                           xFract="0.7708195"
                           y3="6.43928"
                           yFract="0.71784924"
                           z3="10.31433"
                           zFract="0.44187851"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.02334"
                           xFract="0.47303419"
                           y3="1.96663"
                           yFract="0.2192394"
                           z3="8.66172"
                           zFract="0.38773164"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.65711"
                           xFract="0.21200219"
                           y3="4.28904"
                           yFract="0.47814105"
                           z3="8.63967"
                           zFract="0.38675559"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.04809"
                           xFract="0.74273063"
                           y3="4.11595"
                           yFract="0.45884503"
                           z3="9.00771"
                           zFract="0.38884186"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.62175"
                           xFract="0.46770507"
                           y3="6.58572"
                           yFract="0.73417434"
                           z3="9.01956"
                           zFract="0.38939152"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.88262"
                           xFract="0.47218537"
                           y3="8.69987"
                           yFract="0.96985922"
                           z3="9.17231"
                           zFract="0.3894245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" 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 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           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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                           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="0.06914851"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.39936"
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                           xFract="0.06980205"
                           y3="2.86178"
                           yFract="0.31903048"
                           z3="5.51328"
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                           xFract="0.31904055"
                           y3="0.61919"
                           yFract="0.06902714"
                           z3="5.50275"
                           zFract="0.24786828"/>
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                           xFract="0.32114652"
                           y3="2.84496"
                           yFract="0.31715539"
                           z3="5.68127"
                           zFract="0.24881574"/>
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                           xFract="0.14410043"
                           y3="1.26863"
                           yFract="0.14142654"
                           z3="7.51337"
                           zFract="0.34572911"/>
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                           xFract="0.14198783"
                           y3="3.49952"
                           yFract="0.39012557"
                           z3="7.74916"
                           zFract="0.34948572"/>
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                           xFract="0.39685099"
                           y3="1.22729"
                           yFract="0.13681797"
                           z3="7.75451"
                           zFract="0.34969153"/>
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                           xFract="0.39127948"
                           y3="3.52287"
                           yFract="0.39272862"
                           z3="7.99516"
                           zFract="0.35356526"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           z3="5.69228"
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                           yFract="0.81838056"
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                           y3="5.09917"
                           yFract="0.56845413"
                           z3="5.85898"
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                           y3="7.32687"
                           yFract="0.81679754"
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                           yFract="0.89395713"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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="1.06179"
                           xFract="0.06890617"
                           y3="0.60743"
                           yFract="0.06771614"
                           z3="5.38963"
                           zFract="0.25004056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36573"
                           xFract="0.06947115"
                           y3="2.86706"
                           yFract="0.3196191"
                           z3="5.51058"
                           zFract="0.24820694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65922"
                           xFract="0.31968954"
                           y3="0.61276"
                           yFract="0.06831032"
                           z3="5.50106"
                           zFract="0.24779063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95481"
                           xFract="0.32120605"
                           y3="2.84072"
                           yFract="0.31668272"
                           z3="5.67235"
                           zFract="0.2484075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22688"
                           xFract="0.14509231"
                           y3="1.26358"
                           yFract="0.14086357"
                           z3="7.49963"
                           zFract="0.34506848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47773"
                           xFract="0.14184312"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.74236"
                           zFract="0.34916955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81118"
                           xFract="0.39735416"
                           y3="1.21943"
                           yFract="0.13594174"
                           z3="7.73013"
                           zFract="0.34855316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07049"
                           xFract="0.3911483"
                           y3="3.5233"
                           yFract="0.39277656"
                           z3="7.9856"
                           zFract="0.353117"/>
                     <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="3.64945"
                           xFract="0.07043942"
                           y3="5.08423"
                           yFract="0.56678863"
                           z3="5.6879"
                           zFract="0.2491604"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92477"
                           xFract="0.06852219"
                           y3="7.33874"
                           yFract="0.81812081"
                           z3="5.84802"
                           zFract="0.24926476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25677"
                           xFract="0.32198779"
                           y3="5.0930"
                           yFract="0.5677663"
                           z3="5.86364"
                           zFract="0.24990837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51421"
                           xFract="0.31958997"
                           y3="7.32504"
                           yFract="0.81659354"
                           z3="5.99412"
                           zFract="0.24870434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80435"
                           xFract="0.14367864"
                           y3="5.77571"
                           yFract="0.64387463"
                           z3="7.8718"
                           zFract="0.34764306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13047"
                           xFract="0.14741774"
                           y3="8.01679"
                           yFract="0.89370964"
                           z3="8.01724"
                           zFract="0.34693111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41992"
                           xFract="0.39614332"
                           y3="5.78234"
                           yFract="0.64461375"
                           z3="8.13605"
                           zFract="0.35254401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72284"
                           xFract="0.39991602"
                           y3="7.98243"
                           yFract="0.8898792"
                           z3="8.15033"
                           zFract="0.34578332"/>
                     <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="6.25336"
                           xFract="0.5718075"
                           y3="0.58833"
                           yFract="0.06558687"
                           z3="5.66952"
                           zFract="0.24828882"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53051"
                           xFract="0.56832903"
                           y3="2.87414"
                           yFract="0.32040837"
                           z3="5.87927"
                           zFract="0.25067566"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81372"
                           xFract="0.81846665"
                           y3="0.6034"
                           yFract="0.06726687"
                           z3="5.86406"
                           zFract="0.25004819"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08914"
                           xFract="0.8174659"
                           y3="2.84158"
                           yFract="0.31677859"
                           z3="5.98268"
                           zFract="0.24822283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38756"
                           xFract="0.64293192"
                           y3="1.28186"
                           yFract="0.14290142"
                           z3="7.88985"
                           zFract="0.34854546"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6990"
                           xFract="0.64539248"
                           y3="3.52041"
                           yFract="0.39245438"
                           z3="8.14016"
                           zFract="0.35282467"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99984"
                           xFract="0.89449883"
                           y3="1.29893"
                           yFract="0.14480438"
                           z3="8.0188"
                           zFract="0.34705912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29872"
                           xFract="0.89698696"
                           y3="3.51512"
                           yFract="0.39186465"
                           z3="8.11281"
                           zFract="0.34404244"/>
                     <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="8.82503"
                           xFract="0.57002031"
                           y3="5.09709"
                           yFract="0.56822225"
                           z3="6.02113"
                           zFract="0.24991638"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14399"
                           xFract="0.57423901"
                           y3="7.31707"
                           yFract="0.81570504"
                           z3="6.13348"
                           zFract="0.24770015"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40956"
                           xFract="0.81856993"
                           y3="5.12019"
                           yFract="0.57079744"
                           z3="6.13787"
                           zFract="0.24792435"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71253"
                           xFract="0.81994242"
                           y3="7.36359"
                           yFract="0.82089108"
                           z3="6.37246"
                           zFract="0.25147871"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99718"
                           xFract="0.64795677"
                           y3="5.73401"
                           yFract="0.63922593"
                           z3="8.33047"
                           zFract="0.35435484"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27351"
                           xFract="0.6464648"
                           y3="7.98262"
                           yFract="0.88990038"
                           z3="8.43615"
                           zFract="0.35189931"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59606"
                           xFract="0.89799237"
                           y3="5.75533"
                           yFract="0.64160268"
                           z3="8.31599"
                           zFract="0.3461374"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88357"
                           xFract="0.89618894"
                           y3="8.02901"
                           yFract="0.89507193"
                           z3="8.56952"
                           zFract="0.35057882"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.65245"
                           xFract="0.13928605"
                           y3="2.10894"
                           yFract="0.23510408"
                           z3="9.58103"
                           zFract="0.4405658"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.19113"
                           xFract="0.11101904"
                           y3="7.03712"
                           yFract="0.78449629"
                           z3="9.85397"
                           zFract="0.43787882"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65522"
                           xFract="0.78353895"
                           y3="0.95647"
                           yFract="0.10662702"
                           z3="9.85682"
                           zFract="0.43817287"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.25858"
                           xFract="0.46853596"
                           y3="4.19785"
                           yFract="0.46797522"
                           z3="9.97154"
                           zFract="0.44219843"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.7258"
                           xFract="0.77362403"
                           y3="6.48006"
                           yFract="0.72239539"
                           z3="10.29725"
                           zFract="0.44085377"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.9873"
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                  <formula concise="H5Cl5Cu64">
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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>
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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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                           yFract="0.31976848"
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                           y3="0.60536"
                           yFract="0.06748537"
                           z3="5.50023"
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                           yFract="0.31612867"
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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="1.05434"
                           xFract="0.06832707"
                           y3="0.60489"
                           yFract="0.06743298"
                           z3="5.36897"
                           zFract="0.24909219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36456"
                           xFract="0.06916536"
                           y3="2.87053"
                           yFract="0.32000593"
                           z3="5.50213"
                           zFract="0.24780611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65941"
                           xFract="0.32077022"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.49891"
                           zFract="0.24772066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9480"
                           xFract="0.32126134"
                           y3="2.82787"
                           yFract="0.31525021"
                           z3="5.66677"
                           zFract="0.24818552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23906"
                           xFract="0.14725314"
                           y3="1.24587"
                           yFract="0.13888926"
                           z3="7.48029"
                           zFract="0.34415103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4877"
                           xFract="0.14237595"
                           y3="3.50724"
                           yFract="0.39098619"
                           z3="7.73455"
                           zFract="0.34875959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8171"
                           xFract="0.39797695"
                           y3="1.21852"
                           yFract="0.13584029"
                           z3="7.67678"
                           zFract="0.34602217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05638"
                           xFract="0.39051127"
                           y3="3.51021"
                           yFract="0.39131729"
                           z3="7.97347"
                           zFract="0.35260765"/>
                     <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="3.65722"
                           xFract="0.07125992"
                           y3="5.08298"
                           yFract="0.56664928"
                           z3="5.69022"
                           zFract="0.24924945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92354"
                           xFract="0.06901802"
                           y3="7.32767"
                           yFract="0.81688673"
                           z3="5.84504"
                           zFract="0.24914629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26152"
                           xFract="0.32286676"
                           y3="5.08544"
                           yFract="0.56692352"
                           z3="5.87359"
                           zFract="0.25037643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52138"
                           xFract="0.32039634"
                           y3="7.3230"
                           yFract="0.81636612"
                           z3="6.0029"
                           zFract="0.24910103"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80706"
                           xFract="0.14508176"
                           y3="5.75516"
                           yFract="0.64158373"
                           z3="7.87728"
                           zFract="0.34792794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13929"
                           xFract="0.14798933"
                           y3="8.02185"
                           yFract="0.89427373"
                           z3="7.9879"
                           zFract="0.34551384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4211"
                           xFract="0.39643952"
                           y3="5.77906"
                           yFract="0.64424809"
                           z3="8.14288"
                           zFract="0.35286812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7235"
                           xFract="0.39947338"
                           y3="7.99155"
                           yFract="0.8908959"
                           z3="8.15323"
                           zFract="0.34590292"/>
                     <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="6.25981"
                           xFract="0.57243265"
                           y3="0.5883"
                           yFract="0.06558353"
                           z3="5.66627"
                           zFract="0.24811703"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52822"
                           xFract="0.56791442"
                           y3="2.87762"
                           yFract="0.32079632"
                           z3="5.88306"
                           zFract="0.25085516"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81212"
                           xFract="0.81801767"
                           y3="0.6087"
                           yFract="0.06785772"
                           z3="5.85532"
                           zFract="0.24963187"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09321"
                           xFract="0.81752836"
                           y3="2.84754"
                           yFract="0.31744301"
                           z3="5.99137"
                           zFract="0.24861086"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3693"
                           xFract="0.64106021"
                           y3="1.28378"
                           yFract="0.14311546"
                           z3="7.89605"
                           zFract="0.34888727"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70899"
                           xFract="0.64617824"
                           y3="3.52365"
                           yFract="0.39281558"
                           z3="8.15078"
                           zFract="0.35329116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00357"
                           xFract="0.89500877"
                           y3="1.29624"
                           yFract="0.14450449"
                           z3="8.00561"
                           zFract="0.34643095"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29323"
                           xFract="0.8966795"
                           y3="3.5111"
                           yFract="0.39141651"
                           z3="8.13817"
                           zFract="0.34526071"/>
                     <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="8.82516"
                           xFract="0.56999179"
                           y3="5.09783"
                           yFract="0.56830475"
                           z3="6.02342"
                           zFract="0.25002274"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14524"
                           xFract="0.57445202"
                           y3="7.31541"
                           yFract="0.81551999"
                           z3="6.1386"
                           zFract="0.24794072"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41199"
                           xFract="0.81912524"
                           y3="5.11442"
                           yFract="0.5701542"
                           z3="6.14055"
                           zFract="0.24805334"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70753"
                           xFract="0.81955849"
                           y3="7.3618"
                           yFract="0.82069153"
                           z3="6.3605"
                           zFract="0.25093222"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00675"
                           xFract="0.64995304"
                           y3="5.71472"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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="a59 a63" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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>
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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="1.05174"
                           xFract="0.06794358"
                           y3="0.60727"
                           yFract="0.0676983"
                           z3="5.35339"
                           zFract="0.24836113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35809"
                           xFract="0.06917522"
                           y3="2.85909"
                           yFract="0.3187306"
                           z3="5.50714"
                           zFract="0.2480801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64604"
                           xFract="0.32013697"
                           y3="0.58176"
                           yFract="0.06485445"
                           z3="5.47915"
                           zFract="0.24684738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94065"
                           xFract="0.32075521"
                           y3="2.82419"
                           yFract="0.31483996"
                           z3="5.66709"
                           zFract="0.24822796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24531"
                           xFract="0.14803721"
                           y3="1.24263"
                           yFract="0.13852807"
                           z3="7.47405"
                           zFract="0.3438442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4795"
                           xFract="0.14202533"
                           y3="3.49928"
                           yFract="0.39009882"
                           z3="7.71746"
                           zFract="0.34799076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81616"
                           xFract="0.39815763"
                           y3="1.21363"
                           yFract="0.13529515"
                           z3="7.6453"
                           zFract="0.34454878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04077"
                           xFract="0.39094759"
                           y3="3.47518"
                           yFract="0.38741215"
                           z3="7.98151"
                           zFract="0.35309028"/>
                     <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="3.65577"
                           xFract="0.07087653"
                           y3="5.08736"
                           yFract="0.56713756"
                           z3="5.69476"
                           zFract="0.24946038"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91791"
                           xFract="0.06919237"
                           y3="7.31473"
                           yFract="0.81544418"
                           z3="5.8396"
                           zFract="0.24892765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26175"
                           xFract="0.32256524"
                           y3="5.09127"
                           yFract="0.56757344"
                           z3="5.8718"
                           zFract="0.25028163"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52374"
                           xFract="0.32114424"
                           y3="7.31364"
                           yFract="0.81532267"
                           z3="6.00932"
                           zFract="0.24941255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80624"
                           xFract="0.14465376"
                           y3="5.76144"
                           yFract="0.64228382"
                           z3="7.89352"
                           zFract="0.34868553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14013"
                           xFract="0.14829099"
                           y3="8.01788"
                           yFract="0.89383116"
                           z3="7.97063"
                           zFract="0.34470378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42486"
                           xFract="0.39637373"
                           y3="5.78679"
                           yFract="0.64510983"
                           z3="8.15158"
                           zFract="0.35325456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71191"
                           xFract="0.39863069"
                           y3="7.98655"
                           yFract="0.8903385"
                           z3="8.18519"
                           zFract="0.34745162"/>
                     <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="6.27532"
                           xFract="0.57390471"
                           y3="0.58879"
                           yFract="0.06563815"
                           z3="5.66215"
                           zFract="0.2478772"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5366"
                           xFract="0.56913707"
                           y3="2.87019"
                           yFract="0.31996803"
                           z3="5.88132"
                           zFract="0.25076135"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80853"
                           xFract="0.81757346"
                           y3="0.61045"
                           yFract="0.06805281"
                           z3="5.85131"
                           zFract="0.24945023"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09575"
                           xFract="0.81744625"
                           y3="2.85344"
                           yFract="0.31810074"
                           z3="6.00874"
                           zFract="0.24941266"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36307"
                           xFract="0.64048797"
                           y3="1.28324"
                           yFract="0.14305526"
                           z3="7.9033"
                           zFract="0.34924798"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72442"
                           xFract="0.64825118"
                           y3="3.51318"
                           yFract="0.39164838"
                           z3="8.15957"
                           zFract="0.35367857"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01387"
                           xFract="0.89659637"
                           y3="1.28558"
                           yFract="0.14331612"
                           z3="7.98943"
                           zFract="0.34565615"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30238"
                           xFract="0.89828755"
                           y3="3.49807"
                           yFract="0.38996393"
                           z3="8.16903"
                           zFract="0.3467111"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.26">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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="1.05125"
                           xFract="0.06815054"
                           y3="0.60269"
                           yFract="0.06718772"
                           z3="5.35119"
                           zFract="0.24826646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35306"
                           xFract="0.06944144"
                           y3="2.84554"
                           yFract="0.31722005"
                           z3="5.51052"
                           zFract="0.24827661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63658"
                           xFract="0.31943576"
                           y3="0.57792"
                           yFract="0.06442637"
                           z3="5.47365"
                           zFract="0.24662177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94052"
                           xFract="0.32026341"
                           y3="2.83282"
                           yFract="0.31580203"
                           z3="5.66526"
                           zFract="0.24812764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2482"
                           xFract="0.14880303"
                           y3="1.23387"
                           yFract="0.1375515"
                           z3="7.47368"
                           zFract="0.34383304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49025"
                           xFract="0.14298395"
                           y3="3.50073"
                           yFract="0.39026046"
                           z3="7.70516"
                           zFract="0.34737737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79533"
                           xFract="0.39719753"
                           y3="1.19466"
                           yFract="0.13318038"
                           z3="7.63202"
                           zFract="0.34401442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02937"
                           xFract="0.38987782"
                           y3="3.4746"
                           yFract="0.3873475"
                           z3="8.00073"
                           zFract="0.35403036"/>
                     <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"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.65583"
                           xFract="0.07106447"
                           y3="5.08408"
                           yFract="0.5667719"
                           z3="5.69056"
                           zFract="0.24926766"/>
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                           id="a26"
                           x3="4.91169"
                           xFract="0.06844618"
                           y3="7.31734"
                           yFract="0.81573514"
                           z3="5.83646"
                           zFract="0.24879319"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2558"
                           xFract="0.32198509"
                           y3="5.09136"
                           yFract="0.56758348"
                           z3="5.87242"
                           zFract="0.25032788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52261"
                           xFract="0.32141761"
                           y3="7.30675"
                           yFract="0.81455457"
                           z3="6.00486"
                           zFract="0.24921703"/>
                     <atom elementType="Cu"
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                           x3="4.80331"
                           xFract="0.14457434"
                           y3="5.75777"
                           yFract="0.64187469"
                           z3="7.90841"
                           zFract="0.34940217"/>
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                           id="a30"
                           x3="6.13273"
                           xFract="0.14765786"
                           y3="8.0164"
                           yFract="0.89366617"
                           z3="7.96337"
                           zFract="0.3443853"/>
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                           xFract="0.39698074"
                           y3="5.77659"
                           yFract="0.64397274"
                           z3="8.16142"
                           zFract="0.35373433"/>
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                           x3="8.70872"
                           xFract="0.39837675"
                           y3="7.98557"
                           yFract="0.89022925"
                           z3="8.21955"
                           zFract="0.34908252"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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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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                           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="6.28061"
                           xFract="0.57460987"
                           y3="0.5853"
                           yFract="0.06524909"
                           z3="5.65464"
                           zFract="0.24751367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54198"
                           xFract="0.56988758"
                           y3="2.86604"
                           yFract="0.31950539"
                           z3="5.88182"
                           zFract="0.25077633"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81128"
                           xFract="0.81832297"
                           y3="0.60174"
                           yFract="0.06708182"
                           z3="5.85461"
                           zFract="0.24961244"/>
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                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05135"
                           xFract="0.06810579"
                           y3="0.60367"
                           yFract="0.06729697"
                           z3="5.35166"
                           zFract="0.2482867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35413"
                           xFract="0.06938494"
                           y3="2.84842"
                           yFract="0.31754111"
                           z3="5.5098"
                           zFract="0.24823477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63859"
                           xFract="0.31958452"
                           y3="0.57874"
                           yFract="0.06451778"
                           z3="5.47482"
                           zFract="0.24666977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94055"
                           xFract="0.32036848"
                           y3="2.83098"
                           yFract="0.31559691"
                           z3="5.66565"
                           zFract="0.24814901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24758"
                           xFract="0.14863981"
                           y3="1.23573"
                           yFract="0.13775886"
                           z3="7.47376"
                           zFract="0.3438355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48796"
                           xFract="0.1427798"
                           y3="3.50042"
                           yFract="0.3902259"
                           z3="7.70778"
                           zFract="0.34750803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79976"
                           xFract="0.39740197"
                           y3="1.19869"
                           yFract="0.13362965"
                           z3="7.63484"
                           zFract="0.34412787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03179"
                           xFract="0.39010509"
                           y3="3.47472"
                           yFract="0.38736087"
                           z3="7.99664"
                           zFract="0.35383033"/>
                     <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="3.65581"
                           xFract="0.07102367"
                           y3="5.08478"
                           yFract="0.56684994"
                           z3="5.69146"
                           zFract="0.24930898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91301"
                           xFract="0.06860487"
                           y3="7.31678"
                           yFract="0.81567271"
                           z3="5.83712"
                           zFract="0.24882144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25707"
                           xFract="0.32210897"
                           y3="5.09134"
                           yFract="0.56758125"
                           z3="5.87229"
                           zFract="0.25031812"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52285"
                           xFract="0.32135918"
                           y3="7.30822"
                           yFract="0.81471845"
                           z3="6.00581"
                           zFract="0.24925867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80393"
                           xFract="0.14459095"
                           y3="5.75855"
                           yFract="0.64196164"
                           z3="7.90524"
                           zFract="0.34924962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1343"
                           xFract="0.14779185"
                           y3="8.01672"
                           yFract="0.89370184"
                           z3="7.96491"
                           zFract="0.34445284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42519"
                           xFract="0.39685154"
                           y3="5.77876"
                           yFract="0.64421465"
                           z3="8.15932"
                           zFract="0.35363195"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7094"
                           xFract="0.39843082"
                           y3="7.98578"
                           yFract="0.89025266"
                           z3="8.21224"
                           zFract="0.34873554"/>
                     <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="6.27948"
                           xFract="0.57445954"
                           y3="0.58604"
                           yFract="0.06533159"
                           z3="5.65624"
                           zFract="0.24759113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54084"
                           xFract="0.56972851"
                           y3="2.86692"
                           yFract="0.31960349"
                           z3="5.88171"
                           zFract="0.25077296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81069"
                           xFract="0.81816265"
                           y3="0.6036"
                           yFract="0.06728917"
                           z3="5.85391"
                           zFract="0.24957803"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09712"
                           xFract="0.81734045"
                           y3="2.85773"
                           yFract="0.31857899"
                           z3="6.01417"
                           zFract="0.24965757"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37636"
                           xFract="0.64198255"
                           y3="1.27946"
                           yFract="0.14263386"
                           z3="7.90435"
                           zFract="0.34926545"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72606"
                           xFract="0.64890894"
                           y3="3.50419"
                           yFract="0.39064618"
                           z3="8.1681"
                           zFract="0.35409104"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01465"
                           xFract="0.89761247"
                           y3="1.26864"
                           yFract="0.14142765"
                           z3="7.98513"
                           zFract="0.34547945"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30984"
                           xFract="0.89953844"
                           y3="3.48853"
                           yFract="0.38890041"
                           z3="8.20316"
                           zFract="0.34831473"/>
                     <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="8.81709"
                           xFract="0.56953545"
                           y3="5.0920"
                           yFract="0.56765482"
                           z3="6.00455"
                           zFract="0.24916605"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14252"
                           xFract="0.57488489"
                           y3="7.30288"
                           yFract="0.81412314"
                           z3="6.15118"
                           zFract="0.24856264"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42287"
                           xFract="0.82190063"
                           y3="5.08338"
                           yFract="0.56669387"
                           z3="6.16487"
                           zFract="0.24922046"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69876"
                           xFract="0.81945708"
                           y3="7.34836"
                           yFract="0.81919324"
                           z3="6.34396"
                           zFract="0.25020012"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01345"
                           xFract="0.65071009"
                           y3="5.71275"
                           yFract="0.63685587"
                           z3="8.27129"
                           zFract="0.35155308"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27201"
                           xFract="0.64579336"
                           y3="7.9921"
                           yFract="0.89095721"
                           z3="8.41955"
                           zFract="0.35110513"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58745"
                           xFract="0.89693963"
                           y3="5.7593"
                           yFract="0.64204525"
                           z3="8.2998"
                           zFract="0.34539227"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86268"
                           xFract="0.89478656"
                           y3="8.0179"
                           yFract="0.89383339"
                           z3="8.54505"
                           zFract="0.3495039"/>
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                           id="a65"
                           x3="2.23554"
                           xFract="0.08252067"
                           y3="2.40544"
                           yFract="0.26815782"
                           z3="9.48528"
                           zFract="0.43675904"/>
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                           id="a66"
                           x3="5.26189"
                           xFract="0.11683503"
                           y3="7.05556"
                           yFract="0.78655198"
                           z3="9.83826"
                           zFract="0.43690312"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.66826"
                           xFract="0.78528646"
                           y3="0.9477"
                           yFract="0.10564935"
                           z3="9.82931"
                           zFract="0.43685281"/>
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                           id="a68"
                           x3="7.21546"
                           xFract="0.46682059"
                           y3="4.15368"
                           yFract="0.46305116"
                           z3="9.96474"
                           zFract="0.44207601"/>
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                           xFract="0.77854817"
                           y3="6.65871"
                           yFract="0.74231124"
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                           xFract="0.46603966"
                           y3="1.89914"
                           yFract="0.21171563"
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                           xFract="0.47751162"
                           y3="6.53571"
                           yFract="0.72859923"
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                           xFract="0.46440477"
                           y3="8.77991"
                           yFract="0.97878206"
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05108"
                           xFract="0.0683007"
                           y3="0.59969"
                           yFract="0.06685328"
                           z3="5.35541"
                           zFract="0.24847094"/>
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                           x3="2.35492"
                           xFract="0.06946408"
                           y3="2.84837"
                           yFract="0.31753554"
                           z3="5.50995"
                           zFract="0.24823964"/>
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                           x3="3.64176"
                           xFract="0.31979599"
                           y3="0.58045"
                           yFract="0.06470841"
                           z3="5.48241"
                           zFract="0.24701563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94443"
                           xFract="0.32067357"
                           y3="2.83224"
                           yFract="0.31573737"
                           z3="5.66596"
                           zFract="0.24815033"/>
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                           x3="2.24686"
                           xFract="0.14870126"
                           y3="1.23337"
                           yFract="0.13749576"
                           z3="7.48041"
                           zFract="0.34415506"/>
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                           xFract="0.14324206"
                           y3="3.50207"
                           yFract="0.39040984"
                           z3="7.70577"
                           zFract="0.34739397"/>
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                           x3="4.80273"
                           xFract="0.39705767"
                           y3="1.21006"
                           yFract="0.13489717"
                           z3="7.64049"
                           zFract="0.34436671"/>
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                           xFract="0.39017458"
                           y3="3.48024"
                           yFract="0.38797624"
                           z3="8.00083"
                           zFract="0.35400745"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.56677525"
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                           zFract="0.24927646"/>
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                           yFract="0.81607516"
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                           xFract="0.32204381"
                           y3="5.08797"
                           yFract="0.56720556"
                           z3="5.8756"
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                           y3="7.30857"
                           yFract="0.81475746"
                           z3="6.00492"
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                           y3="5.75664"
                           yFract="0.64174872"
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                           y3="8.01441"
                           yFract="0.89344432"
                           z3="7.96765"
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                           y3="5.77134"
                           yFract="0.64338747"
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                           y3="7.98415"
                           yFract="0.89007095"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05085"
                           xFract="0.06846505"
                           y3="0.59633"
                           yFract="0.06647871"
                           z3="5.35857"
                           zFract="0.2486262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35558"
                           xFract="0.06953066"
                           y3="2.84832"
                           yFract="0.31752997"
                           z3="5.51007"
                           zFract="0.24824348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64443"
                           xFract="0.31997412"
                           y3="0.58189"
                           yFract="0.06486894"
                           z3="5.48881"
                           zFract="0.24730728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9477"
                           xFract="0.3209308"
                           y3="2.8333"
                           yFract="0.31585554"
                           z3="5.66622"
                           zFract="0.24815138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24626"
                           xFract="0.14875321"
                           y3="1.23139"
                           yFract="0.13727503"
                           z3="7.48601"
                           zFract="0.34442414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49852"
                           xFract="0.14363177"
                           y3="3.50346"
                           yFract="0.3905648"
                           z3="7.70407"
                           zFract="0.34729756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80523"
                           xFract="0.3967679"
                           y3="1.21963"
                           yFract="0.13596403"
                           z3="7.64524"
                           zFract="0.34456747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03896"
                           xFract="0.39023342"
                           y3="3.48489"
                           yFract="0.38849462"
                           z3="8.00436"
                           zFract="0.35415665"/>
                     <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="3.65169"
                           xFract="0.07069427"
                           y3="5.08354"
                           yFract="0.5667117"
                           z3="5.6899"
                           zFract="0.24924939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91331"
                           xFract="0.06826459"
                           y3="7.32343"
                           yFract="0.81641405"
                           z3="5.84017"
                           zFract="0.24895327"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25227"
                           xFract="0.32198927"
                           y3="5.08514"
                           yFract="0.56689007"
                           z3="5.87839"
                           zFract="0.25062994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5218"
                           xFract="0.32122215"
                           y3="7.30886"
                           yFract="0.81478979"
                           z3="6.00418"
                           zFract="0.24918378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80118"
                           xFract="0.1445206"
                           y3="5.75503"
                           yFract="0.64156923"
                           z3="7.90108"
                           zFract="0.34906729"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13407"
                           xFract="0.14800563"
                           y3="8.01247"
                           yFract="0.89322805"
                           z3="7.96995"
                           zFract="0.34469824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42178"
                           xFract="0.39728158"
                           y3="5.76508"
                           yFract="0.6426896"
                           z3="8.1574"
                           zFract="0.35357411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69987"
                           xFract="0.3976762"
                           y3="7.98278"
                           yFract="0.88991822"
                           z3="8.20575"
                           zFract="0.34846205"/>
                     <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="6.26939"
                           xFract="0.57352696"
                           y3="0.58527"
                           yFract="0.06524575"
                           z3="5.65703"
                           zFract="0.24765878"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53411"
                           xFract="0.56898744"
                           y3="2.86855"
                           yFract="0.3197852"
                           z3="5.88755"
                           zFract="0.25106501"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8156"
                           xFract="0.81894325"
                           y3="0.59809"
                           yFract="0.06667492"
                           z3="5.8541"
                           zFract="0.24958202"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09887"
                           xFract="0.8177434"
                           y3="2.85352"
                           yFract="0.31810966"
                           z3="6.01334"
                           zFract="0.24962041"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37209"
                           xFract="0.64142652"
                           y3="1.28204"
                           yFract="0.14292148"
                           z3="7.89413"
                           zFract="0.34879159"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72092"
                           xFract="0.64838209"
                           y3="3.50473"
                           yFract="0.39070638"
                           z3="8.17054"
                           zFract="0.35422001"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01209"
                           xFract="0.89763877"
                           y3="1.26371"
                           yFract="0.14087806"
                           z3="7.98818"
                           zFract="0.34563887"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30637"
                           xFract="0.89911916"
                           y3="3.49004"
                           yFract="0.38906874"
                           z3="8.2230"
                           zFract="0.34925766"/>
                     <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="8.81312"
                           xFract="0.56951542"
                           y3="5.08545"
                           yFract="0.56692463"
                           z3="6.00453"
                           zFract="0.2491875"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1379"
                           xFract="0.57424783"
                           y3="7.30631"
                           yFract="0.81450552"
                           z3="6.14984"
                           zFract="0.24850706"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41807"
                           xFract="0.8216882"
                           y3="5.07885"
                           yFract="0.56618886"
                           z3="6.16091"
                           zFract="0.24905517"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69763"
                           xFract="0.81950667"
                           y3="7.3455"
                           yFract="0.81887441"
                           z3="6.35178"
                           zFract="0.25057687"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.0079"
                           xFract="0.65042794"
                           y3="5.70817"
                           yFract="0.63634529"
                           z3="8.26514"
                           zFract="0.35128678"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26324"
                           xFract="0.64497671"
                           y3="7.99154"
                           yFract="0.89089478"
                           z3="8.41668"
                           zFract="0.35099605"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58577"
                           xFract="0.89652345"
                           y3="5.76387"
                           yFract="0.64255471"
                           z3="8.31775"
                           zFract="0.34623582"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86565"
                           xFract="0.89528412"
                           y3="8.01411"
                           yFract="0.89341088"
                           z3="8.54569"
                           zFract="0.34953184"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.16241"
                           xFract="0.0731626"
                           y3="2.44666"
                           yFract="0.27275301"
                           z3="9.48176"
                           zFract="0.43673525"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.26978"
                           xFract="0.1179098"
                           y3="7.04994"
                           yFract="0.78592546"
                           z3="9.85812"
                           zFract="0.43782613"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.67175"
                           xFract="0.78590092"
                           y3="0.94271"
                           yFract="0.10509306"
                           z3="9.83699"
                           zFract="0.43721318"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.23239"
                           xFract="0.46826554"
                           y3="4.15713"
                           yFract="0.46343576"
                           z3="9.96943"
                           zFract="0.44224253"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.9023"
                           xFract="0.78000835"
                           y3="6.67233"
                           yFract="0.7438296"
                           z3="10.29799"
                           zFract="0.44005825"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.92184"
                           xFract="0.46715934"
                           y3="1.89574"
                           yFract="0.2113366"
                           z3="8.65026"
                           zFract="0.38760258"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61754"
                           xFract="0.2101191"
                           y3="4.25407"
                           yFract="0.47424261"
                           z3="8.66652"
                           zFract="0.38819414"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.05089"
                           xFract="0.74006314"
                           y3="4.16886"
                           yFract="0.46474342"
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                  <formula concise="H5Cl5Cu64">
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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="0.0653851"
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                           yFract="0.31587784"
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                           z3="7.65603"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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>
                     <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="1.05579"
                           xFract="0.06900422"
                           y3="0.59522"
                           yFract="0.06635497"
                           z3="5.36611"
                           zFract="0.24896931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06966706"
                           y3="2.84891"
                           yFract="0.31759574"
                           z3="5.51687"
                           zFract="0.24855806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64768"
                           xFract="0.31986569"
                           y3="0.5895"
                           yFract="0.06571731"
                           z3="5.50168"
                           zFract="0.247892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95067"
                           xFract="0.32119957"
                           y3="2.83363"
                           yFract="0.31589233"
                           z3="5.66534"
                           zFract="0.24810077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24737"
                           xFract="0.14859618"
                           y3="1.23615"
                           yFract="0.13780568"
                           z3="7.50178"
                           zFract="0.34515653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49318"
                           xFract="0.14328883"
                           y3="3.50034"
                           yFract="0.39021698"
                           z3="7.69928"
                           zFract="0.34709233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79996"
                           xFract="0.39622516"
                           y3="1.22023"
                           yFract="0.13603092"
                           z3="7.66298"
                           zFract="0.34541811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05135"
                           xFract="0.39094686"
                           y3="3.49361"
                           yFract="0.38946673"
                           z3="8.01126"
                           zFract="0.35443167"/>
                     <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="3.64372"
                           xFract="0.06964731"
                           y3="5.08852"
                           yFract="0.56726687"
                           z3="5.69121"
                           zFract="0.24932583"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91464"
                           xFract="0.06855586"
                           y3="7.3205"
                           yFract="0.81608742"
                           z3="5.84296"
                           zFract="0.24908588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24887"
                           xFract="0.32163118"
                           y3="5.08567"
                           yFract="0.56694916"
                           z3="5.87954"
                           zFract="0.25069308"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5197"
                           xFract="0.32109356"
                           y3="7.30752"
                           yFract="0.81464041"
                           z3="6.00429"
                           zFract="0.24919727"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80043"
                           xFract="0.14397275"
                           y3="5.76359"
                           yFract="0.6425235"
                           z3="7.89976"
                           zFract="0.34899292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13102"
                           xFract="0.14844492"
                           y3="7.99925"
                           yFract="0.89175429"
                           z3="7.98935"
                           zFract="0.34564382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41853"
                           xFract="0.39710458"
                           y3="5.76261"
                           yFract="0.64241425"
                           z3="8.15197"
                           zFract="0.3533316"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70177"
                           xFract="0.39770827"
                           y3="7.98551"
                           yFract="0.89022256"
                           z3="8.19896"
                           zFract="0.34813186"/>
                     <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="6.2643"
                           xFract="0.57313211"
                           y3="0.58352"
                           yFract="0.06505066"
                           z3="5.65881"
                           zFract="0.24776032"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53146"
                           xFract="0.56881847"
                           y3="2.86698"
                           yFract="0.31961018"
                           z3="5.88856"
                           zFract="0.2511229"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81221"
                           xFract="0.81856113"
                           y3="0.59907"
                           yFract="0.06678417"
                           z3="5.85257"
                           zFract="0.24951803"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09903"
                           xFract="0.81818091"
                           y3="2.84592"
                           yFract="0.31726241"
                           z3="6.01678"
                           zFract="0.24979484"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37649"
                           xFract="0.64197346"
                           y3="1.27985"
                           yFract="0.14267734"
                           z3="7.88937"
                           zFract="0.34855812"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7149"
                           xFract="0.64808061"
                           y3="3.49968"
                           yFract="0.39014341"
                           z3="8.1648"
                           zFract="0.35397518"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00536"
                           xFract="0.89687716"
                           y3="1.26571"
                           yFract="0.14110102"
                           z3="7.99643"
                           zFract="0.34604394"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30707"
                           xFract="0.89900913"
                           y3="3.49324"
                           yFract="0.38942548"
                           z3="8.22152"
                           zFract="0.34918052"/>
                     <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="8.80974"
                           xFract="0.56934085"
                           y3="5.08271"
                           yFract="0.56661918"
                           z3="6.00522"
                           zFract="0.24923437"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13563"
                           xFract="0.57407394"
                           y3="7.30549"
                           yFract="0.81441411"
                           z3="6.1449"
                           zFract="0.24828206"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41448"
                           xFract="0.82117292"
                           y3="5.08188"
                           yFract="0.56652665"
                           z3="6.16562"
                           zFract="0.24928254"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69399"
                           xFract="0.81930752"
                           y3="7.34275"
                           yFract="0.81856784"
                           z3="6.36014"
                           zFract="0.25098613"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00373"
                           xFract="0.64970943"
                           y3="5.71385"
                           yFract="0.6369785"
                           z3="8.25428"
                           zFract="0.35077728"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24949"
                           xFract="0.64345433"
                           y3="7.99502"
                           yFract="0.89128273"
                           z3="8.41794"
                           zFract="0.35108932"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58795"
                           xFract="0.89705737"
                           y3="5.75805"
                           yFract="0.6419059"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31758905"
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                           y3="0.59405"
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                           yFract="0.31596368"
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                           yFract="0.38995947"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0595"
                           xFract="0.06947502"
                           y3="0.5932"
                           yFract="0.06612978"
                           z3="5.37889"
                           zFract="0.24956455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35689"
                           xFract="0.06962897"
                           y3="2.84883"
                           yFract="0.31758682"
                           z3="5.51946"
                           zFract="0.24868158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6460"
                           xFract="0.31937122"
                           y3="0.59548"
                           yFract="0.06638395"
                           z3="5.50526"
                           zFract="0.24805566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94972"
                           xFract="0.32106109"
                           y3="2.83447"
                           yFract="0.31598597"
                           z3="5.66951"
                           zFract="0.24829872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2428"
                           xFract="0.14818386"
                           y3="1.23562"
                           yFract="0.13774659"
                           z3="7.51373"
                           zFract="0.34573404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5025"
                           xFract="0.14399483"
                           y3="3.50385"
                           yFract="0.39060828"
                           z3="7.70442"
                           zFract="0.34730193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80307"
                           xFract="0.39604489"
                           y3="1.22889"
                           yFract="0.13699633"
                           z3="7.68421"
                           zFract="0.34639566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0521"
                           xFract="0.39069673"
                           y3="3.49942"
                           yFract="0.39011442"
                           z3="8.02004"
                           zFract="0.35483378"/>
                     <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="3.64014"
                           xFract="0.06912855"
                           y3="5.09163"
                           yFract="0.56761358"
                           z3="5.69059"
                           zFract="0.24930174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91478"
                           xFract="0.06855329"
                           y3="7.32079"
                           yFract="0.81611975"
                           z3="5.8461"
                           zFract="0.24923304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24578"
                           xFract="0.3212553"
                           y3="5.08706"
                           yFract="0.56710411"
                           z3="5.87679"
                           zFract="0.25057002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51678"
                           xFract="0.32070579"
                           y3="7.30942"
                           yFract="0.81485222"
                           z3="6.0074"
                           zFract="0.24934915"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79782"
                           xFract="0.14387372"
                           y3="5.76083"
                           yFract="0.64221582"
                           z3="7.90409"
                           zFract="0.34920922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13352"
                           xFract="0.14863549"
                           y3="8.00017"
                           yFract="0.89185685"
                           z3="7.99907"
                           zFract="0.34609336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41846"
                           xFract="0.39702341"
                           y3="5.76395"
                           yFract="0.64256363"
                           z3="8.14863"
                           zFract="0.35317208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69702"
                           xFract="0.39728243"
                           y3="7.98491"
                           yFract="0.89015567"
                           z3="8.19248"
                           zFract="0.34784104"/>
                     <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="6.26225"
                           xFract="0.57302947"
                           y3="0.5818"
                           yFract="0.06485891"
                           z3="5.66196"
                           zFract="0.24791763"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53088"
                           xFract="0.56887402"
                           y3="2.86497"
                           yFract="0.3193861"
                           z3="5.88473"
                           zFract="0.25094735"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80914"
                           xFract="0.81833101"
                           y3="0.59787"
                           yFract="0.06665039"
                           z3="5.85269"
                           zFract="0.24953455"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09915"
                           xFract="0.81845239"
                           y3="2.84124"
                           yFract="0.31674069"
                           z3="6.01943"
                           zFract="0.24992726"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37802"
                           xFract="0.64240845"
                           y3="1.27468"
                           yFract="0.14210099"
                           z3="7.88739"
                           zFract="0.34846899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7130"
                           xFract="0.64792471"
                           y3="3.49918"
                           yFract="0.39008767"
                           z3="8.15802"
                           zFract="0.35366182"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00568"
                           xFract="0.89693308"
                           y3="1.26526"
                           yFract="0.14105085"
                           z3="8.00012"
                           zFract="0.34621775"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29549"
                           xFract="0.89737498"
                           y3="3.50251"
                           yFract="0.3904589"
                           z3="8.21576"
                           zFract="0.34892687"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.35">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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="1.0589"
                           xFract="0.0694831"
                           y3="0.59201"
                           yFract="0.06599712"
                           z3="5.38355"
                           zFract="0.24978799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35545"
                           xFract="0.06942424"
                           y3="2.85001"
                           yFract="0.31771837"
                           z3="5.5225"
                           zFract="0.2488271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64502"
                           xFract="0.3191371"
                           y3="0.59799"
                           yFract="0.06666377"
                           z3="5.50633"
                           zFract="0.24810475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94725"
                           xFract="0.32080567"
                           y3="2.83477"
                           yFract="0.31601942"
                           z3="5.6756"
                           zFract="0.24859249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24133"
                           xFract="0.14769913"
                           y3="1.24179"
                           yFract="0.13843442"
                           z3="7.52369"
                           zFract="0.34619759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4975"
                           xFract="0.14359259"
                           y3="3.50239"
                           yFract="0.39044552"
                           z3="7.70956"
                           zFract="0.34756114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80504"
                           xFract="0.39613147"
                           y3="1.23076"
                           yFract="0.1372048"
                           z3="7.6957"
                           zFract="0.3469286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0554"
                           xFract="0.39091576"
                           y3="3.50122"
                           yFract="0.39031509"
                           z3="8.02743"
                           zFract="0.35516968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6393"
                           xFract="0.06902958"
                           y3="5.09195"
                           yFract="0.56764925"
                           z3="5.69142"
                           zFract="0.24934276"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91192"
                           xFract="0.06806692"
                           y3="7.32457"
                           yFract="0.81654114"
                           z3="5.85178"
                           zFract="0.24950279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24387"
                           xFract="0.32109232"
                           y3="5.08667"
                           yFract="0.56706064"
                           z3="5.87508"
                           zFract="0.25049555"/>
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                           x3="7.51443"
                           xFract="0.32032203"
                           y3="7.31224"
                           yFract="0.8151666"
                           z3="6.00806"
                           zFract="0.24938234"/>
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                           id="a29"
                           x3="4.79681"
                           xFract="0.14362505"
                           y3="5.76355"
                           yFract="0.64251904"
                           z3="7.91007"
                           zFract="0.34948954"/>
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                           x3="6.12857"
                           xFract="0.14793044"
                           y3="8.00425"
                           yFract="0.89231169"
                           z3="8.00681"
                           zFract="0.34646577"/>
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                           xFract="0.39675931"
                           y3="5.76183"
                           yFract="0.6423273"
                           z3="8.14851"
                           zFract="0.35318136"/>
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                           id="a32"
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                           xFract="0.39659804"
                           y3="7.99572"
                           yFract="0.89136077"
                           z3="8.18889"
                           zFract="0.34765623"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                           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="6.25827"
                           xFract="0.57262031"
                           y3="0.58224"
                           yFract="0.06490796"
                           z3="5.66687"
                           zFract="0.24815988"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5295"
                           xFract="0.56877949"
                           y3="2.86427"
                           yFract="0.31930807"
                           z3="5.88141"
                           zFract="0.25079596"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81151"
                           xFract="0.81873614"
                           y3="0.5947"
                           yFract="0.066297"
                           z3="5.85517"
                           zFract="0.24964993"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09858"
                           xFract="0.81843339"
                           y3="2.84059"
                           yFract="0.31666823"
                           z3="6.01604"
                           zFract="0.24977015"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.64265314"
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                           yFract="0.14189698"
                           z3="7.88731"
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                           yFract="0.39052355"
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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"
                           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="1.05905"
                           xFract="0.06941375"
                           y3="0.59352"
                           yFract="0.06616545"
                           z3="5.38301"
                           zFract="0.24975957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3547"
                           xFract="0.06934564"
                           y3="2.85012"
                           yFract="0.31773063"
                           z3="5.52317"
                           zFract="0.24886067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64403"
                           xFract="0.31891368"
                           y3="0.60029"
                           yFract="0.06692017"
                           z3="5.50787"
                           zFract="0.24817637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94565"
                           xFract="0.32064601"
                           y3="2.83486"
                           yFract="0.31602945"
                           z3="5.67906"
                           zFract="0.24876009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24216"
                           xFract="0.14764387"
                           y3="1.24423"
                           yFract="0.13870643"
                           z3="7.52357"
                           zFract="0.34618546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49577"
                           xFract="0.14327709"
                           y3="3.50506"
                           yFract="0.39074317"
                           z3="7.71466"
                           zFract="0.34780214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80579"
                           xFract="0.39617731"
                           y3="1.23124"
                           yFract="0.13725831"
                           z3="7.69846"
                           zFract="0.34705576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05366"
                           xFract="0.39075812"
                           y3="3.50103"
                           yFract="0.39029391"
                           z3="8.02888"
                           zFract="0.35524339"/>
                     <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="3.6397"
                           xFract="0.06906103"
                           y3="5.09208"
                           yFract="0.56766374"
                           z3="5.69503"
                           zFract="0.2495116"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91011"
                           xFract="0.06787252"
                           y3="7.32492"
                           yFract="0.81658016"
                           z3="5.85514"
                           zFract="0.24966585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24211"
                           xFract="0.32091498"
                           y3="5.0868"
                           yFract="0.56707513"
                           z3="5.87662"
                           zFract="0.25057303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51235"
                           xFract="0.32007988"
                           y3="7.31298"
                           yFract="0.81524909"
                           z3="6.00925"
                           zFract="0.24944322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79505"
                           xFract="0.1434849"
                           y3="5.76301"
                           yFract="0.64245884"
                           z3="7.91184"
                           zFract="0.34957898"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12677"
                           xFract="0.14762039"
                           y3="8.0067"
                           yFract="0.89258481"
                           z3="8.00914"
                           zFract="0.34657673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41215"
                           xFract="0.39634126"
                           y3="5.76525"
                           yFract="0.64270856"
                           z3="8.14785"
                           zFract="0.35315134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69395"
                           xFract="0.3961788"
                           y3="7.99944"
                           yFract="0.89177547"
                           z3="8.18881"
                           zFract="0.34765259"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.25626"
                           xFract="0.57235438"
                           y3="0.58353"
                           yFract="0.06505177"
                           z3="5.66928"
                           zFract="0.24827716"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52759"
                           xFract="0.56865706"
                           y3="2.86315"
                           yFract="0.31918321"
                           z3="5.88109"
                           zFract="0.25078826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81263"
                           xFract="0.81884107"
                           y3="0.59476"
                           yFract="0.06630369"
                           z3="5.85692"
                           zFract="0.24972911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09695"
                           xFract="0.81827305"
                           y3="2.84064"
                           yFract="0.3166738"
                           z3="6.01427"
                           zFract="0.24969131"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38147"
                           xFract="0.64274306"
                           y3="1.27466"
                           yFract="0.14209876"
                           z3="7.8876"
                           zFract="0.34846897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70753"
                           xFract="0.64703944"
                           y3="3.5056"
                           yFract="0.39080337"
                           z3="8.1477"
                           zFract="0.3531803"/>
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                           id="a47"
                           x3="10.00602"
                           xFract="0.89708201"
                           y3="1.26317"
                           yFract="0.14081786"
                           z3="8.00487"
                           zFract="0.34644422"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29227"
                           xFract="0.89685326"
                           y3="3.5063"
                           yFract="0.3908814"
                           z3="8.21079"
                           zFract="0.3486955"/>
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                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
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                           xFract="0.56870955"
                           y3="5.08158"
                           yFract="0.5664932"
                           z3="5.99383"
                           zFract="0.24871994"/>
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                           x3="10.13132"
                           xFract="0.57340632"
                           y3="7.31001"
                           yFract="0.814918"
                           z3="6.13709"
                           zFract="0.24791871"/>
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                           xFract="0.82081587"
                           y3="5.08354"
                           yFract="0.5667117"
                           z3="6.16009"
                           zFract="0.24902694"/>
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                           xFract="0.81844842"
                           y3="7.34849"
                           yFract="0.81920774"
                           z3="6.36723"
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                           yFract="0.63943217"
                           z3="8.22417"
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                           xFract="0.64315214"
                           y3="7.99517"
                           yFract="0.89129945"
                           z3="8.4337"
                           zFract="0.35184092"/>
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                           xFract="0.8962045"
                           y3="5.75715"
                           yFract="0.64180557"
                           z3="8.32334"
                           zFract="0.34653127"/>
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                           xFract="0.89414562"
                           y3="8.0120"
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                           zFract="0.35080863"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.37">
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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"/>
                     <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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05914"
                           xFract="0.0693708"
                           y3="0.59445"
                           yFract="0.06626913"
                           z3="5.38268"
                           zFract="0.2497422"/>
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                           x3="2.35424"
                           xFract="0.06929728"
                           y3="2.85019"
                           yFract="0.31773843"
                           z3="5.52358"
                           zFract="0.24888122"/>
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                           id="a11"
                           x3="3.64343"
                           xFract="0.31877628"
                           y3="0.60172"
                           yFract="0.06707959"
                           z3="5.50881"
                           zFract="0.24822004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94465"
                           xFract="0.32054657"
                           y3="2.83491"
                           yFract="0.31603502"
                           z3="5.6812"
                           zFract="0.24886379"/>
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                           id="a13"
                           x3="2.24268"
                           xFract="0.14761084"
                           y3="1.24573"
                           yFract="0.13887365"
                           z3="7.52349"
                           zFract="0.34617769"/>
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                           x3="3.4947"
                           xFract="0.14308259"
                           y3="3.5067"
                           yFract="0.390926"
                           z3="7.71781"
                           zFract="0.34795101"/>
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                           x3="4.80625"
                           xFract="0.39620512"
                           y3="1.23154"
                           yFract="0.13729176"
                           z3="7.70016"
                           zFract="0.34713409"/>
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                           x3="6.05257"
                           xFract="0.39065886"
                           y3="3.50092"
                           yFract="0.39028164"
                           z3="8.02977"
                           zFract="0.35528868"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09216"
                           yFract="0.56767266"
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                           x3="4.90899"
                           xFract="0.06775204"
                           y3="7.32514"
                           yFract="0.81660468"
                           z3="5.85722"
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                           xFract="0.32080461"
                           y3="5.08689"
                           yFract="0.56708516"
                           z3="5.87758"
                           zFract="0.25062128"/>
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                           y3="7.31344"
                           yFract="0.81530037"
                           z3="6.00998"
                           zFract="0.24948059"/>
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                           x3="4.79396"
                           xFract="0.14339786"
                           y3="5.76268"
                           yFract="0.64242205"
                           z3="7.91294"
                           zFract="0.34963454"/>
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                           xFract="0.14742965"
                           y3="8.00822"
                           yFract="0.89275426"
                           z3="8.01057"
                           zFract="0.34664479"/>
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                           xFract="0.39608393"
                           y3="5.76736"
                           yFract="0.64294378"
                           z3="8.14744"
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                           xFract="0.39592017"
                           y3="8.00173"
                           yFract="0.89203076"
                           z3="8.18876"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.05839"
                           xFract="0.06922056"
                           y3="0.59585"
                           yFract="0.0664252"
                           z3="5.38248"
                           zFract="0.2497326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3542"
                           xFract="0.06917625"
                           y3="2.8523"
                           yFract="0.31797366"
                           z3="5.52359"
                           zFract="0.24887828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64307"
                           xFract="0.31867206"
                           y3="0.60297"
                           yFract="0.06721894"
                           z3="5.5086"
                           zFract="0.24820909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94287"
                           xFract="0.32030509"
                           y3="2.83616"
                           yFract="0.31617437"
                           z3="5.68221"
                           zFract="0.24891446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24215"
                           xFract="0.14738579"
                           y3="1.24886"
                           yFract="0.13922258"
                           z3="7.52193"
                           zFract="0.34610043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49226"
                           xFract="0.14278953"
                           y3="3.50773"
                           yFract="0.39104082"
                           z3="7.72269"
                           zFract="0.34818642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80656"
                           xFract="0.39615623"
                           y3="1.23296"
                           yFract="0.13745006"
                           z3="7.70289"
                           zFract="0.34725954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05146"
                           xFract="0.39063153"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="8.0302"
                           zFract="0.35531456"/>
                     <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="3.64089"
                           xFract="0.06919771"
                           y3="5.09169"
                           yFract="0.56762026"
                           z3="5.69809"
                           zFract="0.24965309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9086"
                           xFract="0.06775377"
                           y3="7.32443"
                           yFract="0.81652553"
                           z3="5.85819"
                           zFract="0.24981483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23957"
                           xFract="0.32064501"
                           y3="5.08724"
                           yFract="0.56712418"
                           z3="5.87931"
                           zFract="0.25070645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5091"
                           xFract="0.31968575"
                           y3="7.31442"
                           yFract="0.81540962"
                           z3="6.01019"
                           zFract="0.24949451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79166"
                           xFract="0.14322163"
                           y3="5.76185"
                           yFract="0.64232953"
                           z3="7.91577"
                           zFract="0.349776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12436"
                           xFract="0.14715864"
                           y3="8.01082"
                           yFract="0.89304411"
                           z3="8.01131"
                           zFract="0.34667912"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40672"
                           xFract="0.39546819"
                           y3="5.77152"
                           yFract="0.64340753"
                           z3="8.14695"
                           zFract="0.3531141"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69228"
                           xFract="0.39564365"
                           y3="8.00617"
                           yFract="0.89252573"
                           z3="8.19012"
                           zFract="0.34770794"/>
                     <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="6.2560"
                           xFract="0.5722415"
                           y3="0.58511"
                           yFract="0.06522791"
                           z3="5.6703"
                           zFract="0.24832336"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52414"
                           xFract="0.56835522"
                           y3="2.86258"
                           yFract="0.31911967"
                           z3="5.88124"
                           zFract="0.25080624"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81194"
                           xFract="0.81872662"
                           y3="0.59562"
                           yFract="0.06639956"
                           z3="5.85847"
                           zFract="0.24980275"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09434"
                           xFract="0.81796689"
                           y3="2.84161"
                           yFract="0.31678194"
                           z3="6.01284"
                           zFract="0.2496298"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38229"
                           xFract="0.64253189"
                           y3="1.27989"
                           yFract="0.1426818"
                           z3="7.89098"
                           zFract="0.34861723"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70699"
                           xFract="0.64674291"
                           y3="3.5100"
                           yFract="0.39129388"
                           z3="8.13928"
                           zFract="0.35277751"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00441"
                           xFract="0.89661985"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="8.00718"
                           zFract="0.34654856"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29218"
                           xFract="0.896849"
                           y3="3.50622"
                           yFract="0.39087249"
                           z3="8.2079"
                           zFract="0.34855963"/>
                     <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="8.79965"
                           xFract="0.56828943"
                           y3="5.08408"
                           yFract="0.5667719"
                           z3="5.98997"
                           zFract="0.24854216"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13038"
                           xFract="0.57308833"
                           y3="7.3141"
                           yFract="0.81537395"
                           z3="6.13748"
                           zFract="0.24793298"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41163"
                           xFract="0.82068141"
                           y3="5.08577"
                           yFract="0.5669603"
                           z3="6.15646"
                           zFract="0.24885238"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68633"
                           xFract="0.81816392"
                           y3="7.35001"
                           yFract="0.81937719"
                           z3="6.36746"
                           zFract="0.25134125"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98929"
                           xFract="0.64684702"
                           y3="5.74026"
                           yFract="0.63992268"
                           z3="8.21265"
                           zFract="0.348812"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24449"
                           xFract="0.6428344"
                           y3="7.99748"
                           yFract="0.89155697"
                           z3="8.43965"
                           zFract="0.35212326"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57097"
                           xFract="0.8952322"
                           y3="5.76136"
                           yFract="0.6422749"
                           z3="8.32359"
                           zFract="0.34655807"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84931"
                           xFract="0.89386733"
                           y3="8.01118"
                           yFract="0.89308424"
                           z3="8.57653"
                           zFract="0.35103797"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.10507"
                           xFract="0.06596003"
                           y3="2.47655"
                           yFract="0.27608514"
                           z3="9.4991"
                           zFract="0.43766836"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.29189"
                           xFract="0.12192067"
                           y3="7.0162"
                           yFract="0.78216413"
                           z3="9.88971"
                           zFract="0.43930814"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.66806"
                           xFract="0.78694084"
                           y3="0.91756"
                           yFract="0.10228935"
                           z3="9.84697"
                           zFract="0.43773638"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.28441"
                           xFract="0.47280424"
                           y3="4.16595"
                           yFract="0.46441901"
                           z3="9.9889"
                           zFract="0.4429957"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.9212"
                           xFract="0.78135274"
                           y3="6.68102"
                           yFract="0.74479836"
                           z3="10.31436"
                           zFract="0.44076104"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.97368"
                           xFract="0.47123695"
                           y3="1.91255"
                           yFract="0.21321057"
                           z3="8.67523"
                           zFract="0.38860225"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.62402"
                           xFract="0.21071883"
                           y3="4.25455"
                           yFract="0.47429612"
                           z3="8.68978"
                           zFract="0.38927133"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.02152"
                           xFract="0.73440479"
                           y3="4.21963"
                           yFract="0.47040324"
                           z3="9.0218"
                           zFract="0.38940971"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.67688"
                           xFract="0.4749911"
                           y3="6.55048"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.7236"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05639"
                           xFract="0.06895393"
                           y3="0.59717"
                           yFract="0.06657235"
                           z3="5.38299"
                           zFract="0.24976021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35446"
                           xFract="0.06903479"
                           y3="2.8553"
                           yFract="0.31830809"
                           z3="5.52253"
                           zFract="0.24882254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64373"
                           xFract="0.31869588"
                           y3="0.60369"
                           yFract="0.0672992"
                           z3="5.50765"
                           zFract="0.24816119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94119"
                           xFract="0.3200644"
                           y3="2.83757"
                           yFract="0.31633156"
                           z3="5.6819"
                           zFract="0.24890234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24058"
                           xFract="0.14713963"
                           y3="1.25056"
                           yFract="0.1394121"
                           z3="7.51949"
                           zFract="0.34598708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4919"
                           xFract="0.14263256"
                           y3="3.50993"
                           yFract="0.39128607"
                           z3="7.72585"
                           zFract="0.34833277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80502"
                           xFract="0.39599682"
                           y3="1.23315"
                           yFract="0.13747124"
                           z3="7.70256"
                           zFract="0.34724811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04952"
                           xFract="0.39044678"
                           y3="3.49943"
                           yFract="0.39011554"
                           z3="8.03024"
                           zFract="0.35532213"/>
                     <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="3.63899"
                           xFract="0.06897629"
                           y3="5.09237"
                           yFract="0.56769607"
                           z3="5.69949"
                           zFract="0.24972345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90788"
                           xFract="0.06767084"
                           y3="7.32467"
                           yFract="0.81655229"
                           z3="5.85824"
                           zFract="0.24981886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23873"
                           xFract="0.32054549"
                           y3="5.08757"
                           yFract="0.56716097"
                           z3="5.88009"
                           zFract="0.2507451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50866"
                           xFract="0.31955104"
                           y3="7.31608"
                           yFract="0.81559468"
                           z3="6.01014"
                           zFract="0.24949065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78798"
                           xFract="0.14291366"
                           y3="5.76099"
                           yFract="0.64223365"
                           z3="7.91899"
                           zFract="0.34993987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12245"
                           xFract="0.14679465"
                           y3="8.01405"
                           yFract="0.89340419"
                           z3="8.01109"
                           zFract="0.34666886"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40399"
                           xFract="0.39497384"
                           y3="5.77567"
                           yFract="0.64387018"
                           z3="8.14687"
                           zFract="0.35311128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69253"
                           xFract="0.39543347"
                           y3="8.01039"
                           yFract="0.89299617"
                           z3="8.19151"
                           zFract="0.34776571"/>
                     <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="6.25695"
                           xFract="0.5722667"
                           y3="0.58631"
                           yFract="0.06536168"
                           z3="5.67049"
                           zFract="0.24832757"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52254"
                           xFract="0.56811948"
                           y3="2.86404"
                           yFract="0.31928243"
                           z3="5.88112"
                           zFract="0.25080276"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80981"
                           xFract="0.81848185"
                           y3="0.59632"
                           yFract="0.0664776"
                           z3="5.8597"
                           zFract="0.24986572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0935"
                           xFract="0.81779073"
                           y3="2.84332"
                           yFract="0.31697257"
                           z3="6.01273"
                           zFract="0.24962418"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38153"
                           xFract="0.64229517"
                           y3="1.28283"
                           yFract="0.14300955"
                           z3="7.89456"
                           zFract="0.34878331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70674"
                           xFract="0.64646274"
                           y3="3.51461"
                           yFract="0.3918078"
                           z3="8.1346"
                           zFract="0.35254987"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00281"
                           xFract="0.89626638"
                           y3="1.27227"
                           yFract="0.14183233"
                           z3="8.00716"
                           zFract="0.34654625"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29261"
                           xFract="0.89680394"
                           y3="3.50778"
                           yFract="0.39104639"
                           z3="8.20624"
                           zFract="0.34847751"/>
                     <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="8.79787"
                           xFract="0.56800686"
                           y3="5.08607"
                           yFract="0.56699375"
                           z3="5.98831"
                           zFract="0.24846571"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12951"
                           xFract="0.57286707"
                           y3="7.31657"
                           yFract="0.8156493"
                           z3="6.13713"
                           zFract="0.24791486"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41056"
                           xFract="0.8204969"
                           y3="5.08723"
                           yFract="0.56712306"
                           z3="6.15623"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68583"
                           xFract="0.81804673"
                           y3="7.35125"
                           yFract="0.81951542"
                           z3="6.3685"
                           zFract="0.25138965"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98696"
                           xFract="0.64653516"
                           y3="5.74182"
                           yFract="0.64009659"
                           z3="8.20792"
                           zFract="0.3485931"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24154"
                           xFract="0.64238153"
                           y3="8.0005"
                           yFract="0.89189364"
                           z3="8.44237"
                           zFract="0.35225497"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56663"
                           xFract="0.89473715"
                           y3="5.76272"
                           yFract="0.64242651"
                           z3="8.32113"
                           zFract="0.34645233"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84777"
                           xFract="0.89359741"
                           y3="8.01336"
                           yFract="0.89332727"
                           z3="8.57854"
                           zFract="0.35113355"/>
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           z3="5.50745"
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                           yFract="0.39133624"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.05477"
                           xFract="0.06872126"
                           y3="0.59854"
                           yFract="0.06672508"
                           z3="5.3826"
                           zFract="0.24974421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35458"
                           xFract="0.06896476"
                           y3="2.85677"
                           yFract="0.31847197"
                           z3="5.52163"
                           zFract="0.2487773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64392"
                           xFract="0.3186465"
                           y3="0.60491"
                           yFract="0.06743521"
                           z3="5.50635"
                           zFract="0.24809731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9404"
                           xFract="0.31994194"
                           y3="2.8384"
                           yFract="0.31642409"
                           z3="5.68137"
                           zFract="0.24887824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23844"
                           xFract="0.14680449"
                           y3="1.25287"
                           yFract="0.13966962"
                           z3="7.51787"
                           zFract="0.34591301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49189"
                           xFract="0.14256884"
                           y3="3.51106"
                           yFract="0.39141205"
                           z3="7.72611"
                           zFract="0.34834317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80448"
                           xFract="0.39577081"
                           y3="1.23628"
                           yFract="0.13782017"
                           z3="7.70073"
                           zFract="0.34715816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04815"
                           xFract="0.39033212"
                           y3="3.49911"
                           yFract="0.39007986"
                           z3="8.03056"
                           zFract="0.35534171"/>
                     <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="3.63747"
                           xFract="0.06872552"
                           y3="5.09424"
                           yFract="0.56790454"
                           z3="5.69976"
                           zFract="0.24973744"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90693"
                           xFract="0.0675518"
                           y3="7.32516"
                           yFract="0.81660691"
                           z3="5.85865"
                           zFract="0.24984012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23713"
                           xFract="0.32031475"
                           y3="5.08894"
                           yFract="0.5673137"
                           z3="5.88036"
                           zFract="0.25076016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50877"
                           xFract="0.31944006"
                           y3="7.31827"
                           yFract="0.81583882"
                           z3="6.01055"
                           zFract="0.24950601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78464"
                           xFract="0.14247807"
                           y3="5.76302"
                           yFract="0.64245996"
                           z3="7.9212"
                           zFract="0.35005032"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12015"
                           xFract="0.14646792"
                           y3="8.01593"
                           yFract="0.89361377"
                           z3="8.01035"
                           zFract="0.34663747"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40252"
                           xFract="0.39462406"
                           y3="5.77941"
                           yFract="0.64428711"
                           z3="8.14699"
                           zFract="0.35311493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6906"
                           xFract="0.39520915"
                           y3="8.01107"
                           yFract="0.89307198"
                           z3="8.19229"
                           zFract="0.34780692"/>
                     <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="6.25667"
                           xFract="0.57214356"
                           y3="0.58804"
                           yFract="0.06555454"
                           z3="5.67162"
                           zFract="0.24837877"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52174"
                           xFract="0.56795719"
                           y3="2.86557"
                           yFract="0.31945299"
                           z3="5.88116"
                           zFract="0.2508044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80841"
                           xFract="0.81826767"
                           y3="0.59774"
                           yFract="0.0666359"
                           z3="5.8609"
                           zFract="0.24992397"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09309"
                           xFract="0.8176678"
                           y3="2.84482"
                           yFract="0.31713979"
                           z3="6.01196"
                           zFract="0.24958656"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37899"
                           xFract="0.6419358"
                           y3="1.28488"
                           yFract="0.14323809"
                           z3="7.89675"
                           zFract="0.34889047"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70557"
                           xFract="0.64615695"
                           y3="3.51808"
                           yFract="0.39219463"
                           z3="8.1315"
                           zFract="0.35240129"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0005"
                           xFract="0.89589704"
                           y3="1.2749"
                           yFract="0.14212552"
                           z3="8.00664"
                           zFract="0.34652401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29284"
                           xFract="0.8967201"
                           y3="3.50969"
                           yFract="0.39125932"
                           z3="8.20548"
                           zFract="0.34843783"/>
                     <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"
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                           zFract="0.15000386"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" 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"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.44">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05404"
                           xFract="0.0685835"
                           y3="0.59975"
                           yFract="0.06685997"
                           z3="5.3815"
                           zFract="0.24969243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35429"
                           xFract="0.06890951"
                           y3="2.85726"
                           yFract="0.31852659"
                           z3="5.52131"
                           zFract="0.24876223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64297"
                           xFract="0.31848636"
                           y3="0.60614"
                           yFract="0.06757233"
                           z3="5.5065"
                           zFract="0.24810507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94061"
                           xFract="0.31989894"
                           y3="2.83954"
                           yFract="0.31655117"
                           z3="5.68081"
                           zFract="0.24884933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23704"
                           xFract="0.1465953"
                           y3="1.2542"
                           yFract="0.13981789"
                           z3="7.51653"
                           zFract="0.34585165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49258"
                           xFract="0.14253336"
                           y3="3.5129"
                           yFract="0.39161717"
                           z3="7.72486"
                           zFract="0.34827917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80239"
                           xFract="0.39554546"
                           y3="1.2367"
                           yFract="0.13786699"
                           z3="7.69953"
                           zFract="0.34710691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04702"
                           xFract="0.39010572"
                           y3="3.50122"
                           yFract="0.39031509"
                           z3="8.03111"
                           zFract="0.35536737"/>
                     <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"/>
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                           id="a25"
                           x3="3.63668"
                           xFract="0.06857141"
                           y3="5.09564"
                           yFract="0.56806061"
                           z3="5.69942"
                           zFract="0.24972135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90619"
                           xFract="0.06741752"
                           y3="7.32629"
                           yFract="0.81673289"
                           z3="5.85908"
                           zFract="0.24986064"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23528"
                           xFract="0.3200343"
                           y3="5.09077"
                           yFract="0.5675177"
                           z3="5.88086"
                           zFract="0.25078602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50825"
                           xFract="0.31930372"
                           y3="7.31982"
                           yFract="0.81601161"
                           z3="6.01075"
                           zFract="0.24951435"/>
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                           x3="4.78286"
                           xFract="0.1422266"
                           y3="5.76445"
                           yFract="0.64261937"
                           z3="7.92198"
                           zFract="0.35008985"/>
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                           x3="6.11833"
                           xFract="0.14618426"
                           y3="8.01787"
                           yFract="0.89383004"
                           z3="8.00855"
                           zFract="0.34655461"/>
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                           x3="7.40075"
                           xFract="0.39436689"
                           y3="5.78096"
                           yFract="0.6444599"
                           z3="8.14646"
                           zFract="0.35309246"/>
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                           id="a32"
                           x3="8.68944"
                           xFract="0.39495708"
                           y3="8.01359"
                           yFract="0.89335291"
                           z3="8.19277"
                           zFract="0.34782869"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.25574"
                           xFract="0.57198036"
                           y3="0.58936"
                           yFract="0.0657017"
                           z3="5.67241"
                           zFract="0.2484165"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52139"
                           xFract="0.56788615"
                           y3="2.86624"
                           yFract="0.31952768"
                           z3="5.88142"
                           zFract="0.25081655"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80775"
                           xFract="0.81811113"
                           y3="0.59941"
                           yFract="0.06682207"
                           z3="5.86086"
                           zFract="0.2499212"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09285"
                           xFract="0.81759796"
                           y3="2.84566"
                           yFract="0.31723343"
                           z3="6.01124"
                           zFract="0.2495519"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3768"
                           xFract="0.64165802"
                           y3="1.28607"
                           yFract="0.14337075"
                           z3="7.89691"
                           zFract="0.34890235"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70485"
                           xFract="0.64599351"
                           y3="3.51977"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           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"
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                           xFract="0.06848963"
                           y3="0.60057"
                           yFract="0.06695139"
                           z3="5.38076"
                           zFract="0.24965761"/>
                     <atom elementType="Cu"
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                           xFract="0.06887227"
                           y3="2.8576"
                           yFract="0.3185645"
                           z3="5.52109"
                           zFract="0.24875184"/>
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                           xFract="0.31837841"
                           y3="0.60697"
                           yFract="0.06766486"
                           z3="5.50659"
                           zFract="0.24810977"/>
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                           xFract="0.31986722"
                           y3="2.84032"
                           yFract="0.31663813"
                           z3="5.68043"
                           zFract="0.24882976"/>
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                           y3="1.25512"
                           yFract="0.13992045"
                           z3="7.51561"
                           zFract="0.34580954"/>
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                           xFract="0.14250953"
                           y3="3.51413"
                           yFract="0.39175429"
                           z3="7.72402"
                           zFract="0.34823619"/>
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                           xFract="0.39539236"
                           y3="1.23702"
                           yFract="0.13790266"
                           z3="7.6987"
                           zFract="0.34707128"/>
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                           yFract="0.39047227"
                           z3="8.03148"
                           zFract="0.35538472"/>
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63614"
                           xFract="0.0684659"
                           y3="5.0966"
                           yFract="0.56816763"
                           z3="5.6992"
                           zFract="0.24971094"/>
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                           id="a26"
                           x3="4.90568"
                           xFract="0.06732602"
                           y3="7.32705"
                           yFract="0.81681761"
                           z3="5.85937"
                           zFract="0.24987452"/>
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                           id="a27"
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                           xFract="0.31984461"
                           y3="5.09201"
                           yFract="0.56765594"
                           z3="5.88119"
                           zFract="0.25080311"/>
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                           x3="7.5079"
                           xFract="0.31921047"
                           y3="7.32089"
                           yFract="0.8161309"
                           z3="6.01088"
                           zFract="0.2495197"/>
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                           id="a29"
                           x3="4.78164"
                           xFract="0.14205369"
                           y3="5.76544"
                           yFract="0.64272974"
                           z3="7.92253"
                           zFract="0.35011764"/>
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                           id="a30"
                           x3="6.11709"
                           xFract="0.14599109"
                           y3="8.01919"
                           yFract="0.8939772"
                           z3="8.00734"
                           zFract="0.34649893"/>
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                           xFract="0.39418995"
                           y3="5.78204"
                           yFract="0.6445803"
                           z3="8.1461"
                           zFract="0.35307717"/>
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                           id="a32"
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                           xFract="0.39478645"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1931"
                           zFract="0.34784375"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.57186893"
                           y3="0.59027"
                           yFract="0.06580314"
                           z3="5.67295"
                           zFract="0.24844226"/>
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                           xFract="0.56783685"
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                           yFract="0.31958008"
                           z3="5.8816"
                           zFract="0.25082494"/>
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                           xFract="0.81800391"
                           y3="0.60054"
                           yFract="0.06694804"
                           z3="5.86084"
                           zFract="0.2499197"/>
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                           x3="10.09268"
                           xFract="0.81754876"
                           y3="2.84625"
                           yFract="0.3172992"
                           z3="6.01074"
                           zFract="0.24952783"/>
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                           xFract="0.64146846"
                           y3="1.28689"
                           yFract="0.14346216"
                           z3="7.89704"
                           zFract="0.34891141"/>
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                           id="a46"
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                           xFract="0.64588076"
                           y3="3.52093"
                           yFract="0.39251235"
                           z3="8.1285"
                           zFract="0.3522586"/>
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                           xFract="0.89534118"
                           y3="1.2788"
                           yFract="0.14256029"
                           z3="8.00561"
                           zFract="0.34647906"/>
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                           xFract="0.89641098"
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                           yFract="0.39160045"
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                           z3="2.0652"
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                           xFract="0.91843459"
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                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05305"
                           xFract="0.06840506"
                           y3="0.60124"
                           yFract="0.06702608"
                           z3="5.38022"
                           zFract="0.24963244"/>
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                           x3="2.35389"
                           xFract="0.06881865"
                           y3="2.8582"
                           yFract="0.31863139"
                           z3="5.52097"
                           zFract="0.24874579"/>
                     <atom elementType="Cu"
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                           x3="3.64182"
                           xFract="0.31829579"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.50653"
                           zFract="0.24810741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94077"
                           xFract="0.3198361"
                           y3="2.84095"
                           yFract="0.31670836"
                           z3="5.68016"
                           zFract="0.24881587"/>
                     <atom elementType="Cu"
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                           x3="2.23514"
                           xFract="0.14631613"
                           y3="1.25592"
                           yFract="0.14000963"
                           z3="7.51516"
                           zFract="0.34578967"/>
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                           id="a14"
                           x3="3.49288"
                           xFract="0.14243464"
                           y3="3.5152"
                           yFract="0.39187357"
                           z3="7.72333"
                           zFract="0.34820233"/>
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                           x3="4.80029"
                           xFract="0.39526472"
                           y3="1.2381"
                           yFract="0.13802306"
                           z3="7.69851"
                           zFract="0.34706254"/>
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                           id="a16"
                           x3="6.04599"
                           xFract="0.3898801"
                           y3="3.50349"
                           yFract="0.39056815"
                           z3="8.03185"
                           zFract="0.35540145"/>
                     <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"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06836185"
                           y3="5.09729"
                           yFract="0.56824455"
                           z3="5.69921"
                           zFract="0.24971222"/>
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                           xFract="0.06721862"
                           y3="7.32787"
                           yFract="0.81690902"
                           z3="5.85938"
                           zFract="0.24987546"/>
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                           xFract="0.31973943"
                           y3="5.09279"
                           yFract="0.56774289"
                           z3="5.8814"
                           zFract="0.25081356"/>
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                           x3="7.50755"
                           xFract="0.31914498"
                           y3="7.32146"
                           yFract="0.81619444"
                           z3="6.01069"
                           zFract="0.2495108"/>
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                           xFract="0.14193021"
                           y3="5.76648"
                           yFract="0.64284568"
                           z3="7.92289"
                           zFract="0.35013484"/>
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                           x3="6.11614"
                           xFract="0.14583374"
                           y3="8.02037"
                           yFract="0.89410874"
                           z3="8.00651"
                           zFract="0.34646057"/>
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                           xFract="0.3941337"
                           y3="5.78267"
                           yFract="0.64465053"
                           z3="8.14632"
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                           x3="8.68767"
                           xFract="0.39467603"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.19342"
                           zFract="0.34786114"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           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"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="1.05164"
                           xFract="0.06816214"
                           y3="0.60316"
                           yFract="0.06724012"
                           z3="5.37864"
                           zFract="0.24955881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3533"
                           xFract="0.06866555"
                           y3="2.85993"
                           yFract="0.31882425"
                           z3="5.52062"
                           zFract="0.2487281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64037"
                           xFract="0.31805956"
                           y3="0.6093"
                           yFract="0.0679246"
                           z3="5.50638"
                           zFract="0.24810163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.31974512"
                           y3="2.84278"
                           yFract="0.31691237"
                           z3="5.6794"
                           zFract="0.24877666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23245"
                           xFract="0.14592893"
                           y3="1.25821"
                           yFract="0.14026492"
                           z3="7.51387"
                           zFract="0.34573278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49244"
                           xFract="0.14222274"
                           y3="3.51825"
                           yFract="0.39221359"
                           z3="7.72136"
                           zFract="0.34810562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79826"
                           xFract="0.3948969"
                           y3="1.24119"
                           yFract="0.13836754"
                           z3="7.69794"
                           zFract="0.34703636"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04527"
                           xFract="0.38967278"
                           y3="3.50597"
                           yFract="0.39084462"
                           z3="8.0329"
                           zFract="0.35544889"/>
                     <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="3.63351"
                           xFract="0.06806451"
                           y3="5.09925"
                           yFract="0.56846305"
                           z3="5.69924"
                           zFract="0.24971599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90319"
                           xFract="0.06690985"
                           y3="7.33021"
                           yFract="0.81716989"
                           z3="5.85941"
                           zFract="0.24987831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23153"
                           xFract="0.3194358"
                           y3="5.09502"
                           yFract="0.56799149"
                           z3="5.88201"
                           zFract="0.25084396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50653"
                           xFract="0.31895532"
                           y3="7.3231"
                           yFract="0.81637727"
                           z3="6.01012"
                           zFract="0.24948413"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77901"
                           xFract="0.14157456"
                           y3="5.76949"
                           yFract="0.64318123"
                           z3="7.92395"
                           zFract="0.35018542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11339"
                           xFract="0.1453791"
                           y3="8.02377"
                           yFract="0.89448777"
                           z3="8.00414"
                           zFract="0.34635108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39866"
                           xFract="0.39396884"
                           y3="5.78449"
                           yFract="0.64485343"
                           z3="8.14695"
                           zFract="0.3531157"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68486"
                           xFract="0.3943572"
                           y3="8.01642"
                           yFract="0.8936684"
                           z3="8.19434"
                           zFract="0.3479112"/>
                     <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="6.25322"
                           xFract="0.57156462"
                           y3="0.59246"
                           yFract="0.06604729"
                           z3="5.67269"
                           zFract="0.2484318"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51993"
                           xFract="0.56757954"
                           y3="2.86922"
                           yFract="0.31985989"
                           z3="5.88201"
                           zFract="0.2508436"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80578"
                           xFract="0.81768691"
                           y3="0.60362"
                           yFract="0.0672914"
                           z3="5.85955"
                           zFract="0.24985809"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09187"
                           xFract="0.81734219"
                           y3="2.84856"
                           yFract="0.31755672"
                           z3="6.00957"
                           zFract="0.24947114"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37019"
                           xFract="0.64074808"
                           y3="1.29095"
                           yFract="0.14391477"
                           z3="7.89753"
                           zFract="0.3489425"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7028"
                           xFract="0.6455027"
                           y3="3.52504"
                           yFract="0.39297053"
                           z3="8.12589"
                           zFract="0.35213315"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9933"
                           xFract="0.89469905"
                           y3="1.28394"
                           yFract="0.14313329"
                           z3="8.00409"
                           zFract="0.34640946"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29087"
                           xFract="0.89617039"
                           y3="3.51616"
                           yFract="0.39198059"
                           z3="8.20219"
                           zFract="0.34827758"/>
                     <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="8.79263"
                           xFract="0.56705109"
                           y3="5.09416"
                           yFract="0.56789562"
                           z3="5.98553"
                           zFract="0.24833624"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12816"
                           xFract="0.57228233"
                           y3="7.32475"
                           yFract="0.81656121"
                           z3="6.13708"
                           zFract="0.24790274"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40547"
                           xFract="0.81968058"
                           y3="5.09307"
                           yFract="0.56777411"
                           z3="6.15314"
                           zFract="0.24870142"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68264"
                           xFract="0.81739518"
                           y3="7.35743"
                           yFract="0.82020436"
                           z3="6.37022"
                           zFract="0.25146964"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98541"
                           xFract="0.64584335"
                           y3="5.75158"
                           yFract="0.64118463"
                           z3="8.20666"
                           zFract="0.34852186"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23467"
                           xFract="0.64127875"
                           y3="8.0084"
                           yFract="0.89277433"
                           z3="8.44602"
                           zFract="0.3524337"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56279"
                           xFract="0.89393115"
                           y3="5.77055"
                           yFract="0.6432994"
                           z3="8.32269"
                           zFract="0.34652389"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83881"
                           xFract="0.89202327"
                           y3="8.02611"
                           yFract="0.89474864"
                           z3="8.57799"
                           zFract="0.35111217"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.11047"
                           xFract="0.06620547"
                           y3="2.48153"
                           yFract="0.27664031"
                           z3="9.49261"
                           zFract="0.43733846"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.32787"
                           xFract="0.12572519"
                           y3="7.01032"
                           yFract="0.78150863"
                           z3="9.89211"
                           zFract="0.43932729"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.66741"
                           xFract="0.78854616"
                           y3="0.88752"
                           yFract="0.0989405"
                           z3="9.84203"
                           zFract="0.43755551"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.29899"
                           xFract="0.47472894"
                           y3="4.15667"
                           yFract="0.46338448"
                           z3="9.98419"
                           zFract="0.44274705"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91908"
                           xFract="0.78092513"
                           y3="6.68503"
                           yFract="0.74524539"
                           z3="10.31813"
                           zFract="0.44093822"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.95653"
                           xFract="0.46925041"
                           y3="1.91847"
                           yFract="0.21387053"
                           z3="8.68318"
                           zFract="0.38901669"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.62134"
                           xFract="0.21011603"
                           y3="4.26074"
                           yFract="0.47498618"
                           z3="8.70055"
                           zFract="0.38977653"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.02163"
                           xFract="0.73381624"
                           y3="4.23042"
                           yFract="0.47160611"
                           z3="9.01111"
                           zFract="0.38888734"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.67997"
                           xFract="0.47510598"
                           y3="6.55379"
                           yFract="0.73061479"
                           z3="9.01541"
                           zFract="0.38908118"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.80016"
                           xFract="0.45936822"
                           y3="8.78714"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.61276"
                           yFract="0.06831032"
                           z3="5.50608"
                           zFract="0.24809005"/>
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                           yFract="0.31731927"
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                           zFract="0.24869735"/>
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                           z3="7.69682"
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                           yFract="0.39139644"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.05067"
                           xFract="0.06799508"
                           y3="0.60448"
                           yFract="0.06738727"
                           z3="5.37756"
                           zFract="0.24950848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35289"
                           xFract="0.06855983"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52038"
                           zFract="0.24871598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63938"
                           xFract="0.31789778"
                           y3="0.61049"
                           yFract="0.06805726"
                           z3="5.50628"
                           zFract="0.24809779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94095"
                           xFract="0.31968247"
                           y3="2.84403"
                           yFract="0.31705172"
                           z3="5.67887"
                           zFract="0.24874938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2306"
                           xFract="0.14566236"
                           y3="1.25979"
                           yFract="0.14044106"
                           z3="7.51298"
                           zFract="0.34569352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49214"
                           xFract="0.14207712"
                           y3="3.52035"
                           yFract="0.39244769"
                           z3="7.7200"
                           zFract="0.34803885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79688"
                           xFract="0.39464633"
                           y3="1.2433"
                           yFract="0.13860276"
                           z3="7.69756"
                           zFract="0.3470189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04477"
                           xFract="0.38953004"
                           y3="3.50767"
                           yFract="0.39103413"
                           z3="8.03363"
                           zFract="0.35548191"/>
                     <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="3.63218"
                           xFract="0.06786154"
                           y3="5.10059"
                           yFract="0.56861243"
                           z3="5.69926"
                           zFract="0.24971853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90192"
                           xFract="0.06669823"
                           y3="7.33181"
                           yFract="0.81734825"
                           z3="5.85942"
                           zFract="0.24987977"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23027"
                           xFract="0.31922904"
                           y3="5.09655"
                           yFract="0.56816206"
                           z3="5.88243"
                           zFract="0.25086485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50584"
                           xFract="0.31882587"
                           y3="7.32423"
                           yFract="0.81650324"
                           z3="6.00973"
                           zFract="0.24946585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77767"
                           xFract="0.14133064"
                           y3="5.77155"
                           yFract="0.64341088"
                           z3="7.92467"
                           zFract="0.3502198"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11151"
                           xFract="0.14506799"
                           y3="8.0261"
                           yFract="0.89474752"
                           z3="8.00251"
                           zFract="0.34627576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39821"
                           xFract="0.39385593"
                           y3="5.78574"
                           yFract="0.64499278"
                           z3="8.14738"
                           zFract="0.35313518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68294"
                           xFract="0.39413884"
                           y3="8.01701"
                           yFract="0.89373417"
                           z3="8.19498"
                           zFract="0.34794593"/>
                     <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="6.25226"
                           xFract="0.57140963"
                           y3="0.59358"
                           yFract="0.06617214"
                           z3="5.67255"
                           zFract="0.24842609"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51931"
                           xFract="0.56744852"
                           y3="2.8705"
                           yFract="0.32000259"
                           z3="5.88221"
                           zFract="0.25085268"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80502"
                           xFract="0.81752627"
                           y3="0.60519"
                           yFract="0.06746642"
                           z3="5.85889"
                           zFract="0.24982654"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09145"
                           xFract="0.81723606"
                           y3="2.84974"
                           yFract="0.31768827"
                           z3="6.00897"
                           zFract="0.24944209"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3676"
                           xFract="0.64038332"
                           y3="1.29301"
                           yFract="0.14414442"
                           z3="7.89778"
                           zFract="0.34895832"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70201"
                           xFract="0.64531027"
                           y3="3.52713"
                           yFract="0.39320353"
                           z3="8.12457"
                           zFract="0.3520697"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99142"
                           xFract="0.89437239"
                           y3="1.28655"
                           yFract="0.14342426"
                           z3="8.00331"
                           zFract="0.34637375"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2906"
                           xFract="0.89604822"
                           y3="3.51789"
                           yFract="0.39217345"
                           z3="8.20109"
                           zFract="0.34822361"/>
                     <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="8.79155"
                           xFract="0.56684452"
                           y3="5.0960"
                           yFract="0.56810074"
                           z3="5.9856"
                           zFract="0.24833958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12771"
                           xFract="0.57213943"
                           y3="7.32654"
                           yFract="0.81676076"
                           z3="6.13736"
                           zFract="0.24791425"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40498"
                           xFract="0.81956602"
                           y3="5.09428"
                           yFract="0.567909"
                           z3="6.15305"
                           zFract="0.24869657"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68171"
                           xFract="0.81723532"
                           y3="7.35869"
                           yFract="0.82034483"
                           z3="6.37031"
                           zFract="0.25147446"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98511"
                           xFract="0.6457416"
                           y3="5.75289"
                           yFract="0.64133067"
                           z3="8.20685"
                           zFract="0.3485295"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23295"
                           xFract="0.64100254"
                           y3="8.01038"
                           yFract="0.89299506"
                           z3="8.44642"
                           zFract="0.35245421"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56271"
                           xFract="0.89383735"
                           y3="5.7721"
                           yFract="0.64347219"
                           z3="8.32255"
                           zFract="0.34651493"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83666"
                           xFract="0.89166718"
                           y3="8.02878"
                           yFract="0.89504629"
                           z3="8.57753"
                           zFract="0.35109223"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.10979"
                           xFract="0.06606755"
                           y3="2.48283"
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                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.04894"
                           xFract="0.06772289"
                           y3="0.60637"
                           yFract="0.06759797"
                           z3="5.37781"
                           zFract="0.2495221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35239"
                           xFract="0.0683288"
                           y3="2.86441"
                           yFract="0.31932367"
                           z3="5.51871"
                           zFract="0.24863319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6382"
                           xFract="0.31775539"
                           y3="0.6110"
                           yFract="0.06811412"
                           z3="5.50642"
                           zFract="0.24810694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93942"
                           xFract="0.31941796"
                           y3="2.84613"
                           yFract="0.31728583"
                           z3="5.67878"
                           zFract="0.24874604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2280"
                           xFract="0.14529387"
                           y3="1.2619"
                           yFract="0.14067628"
                           z3="7.51239"
                           zFract="0.34566968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48967"
                           xFract="0.14165844"
                           y3="3.52359"
                           yFract="0.39280889"
                           z3="7.72013"
                           zFract="0.3480467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79197"
                           xFract="0.39384851"
                           y3="1.24912"
                           yFract="0.13925157"
                           z3="7.69629"
                           zFract="0.34696347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04388"
                           xFract="0.38918357"
                           y3="3.51236"
                           yFract="0.39155697"
                           z3="8.03472"
                           zFract="0.35552804"/>
                     <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="3.63192"
                           xFract="0.06770868"
                           y3="5.10289"
                           yFract="0.56886884"
                           z3="5.69872"
                           zFract="0.24968998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.8988"
                           xFract="0.06630335"
                           y3="7.33349"
                           yFract="0.81753554"
                           z3="5.85773"
                           zFract="0.24980629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23147"
                           xFract="0.31931394"
                           y3="5.09711"
                           yFract="0.56822448"
                           z3="5.88232"
                           zFract="0.25085526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50392"
                           xFract="0.31859807"
                           y3="7.32499"
                           yFract="0.81658796"
                           z3="6.00828"
                           zFract="0.24940175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7783"
                           xFract="0.1410689"
                           y3="5.77736"
                           yFract="0.64405858"
                           z3="7.92718"
                           zFract="0.35032662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10764"
                           xFract="0.14448343"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.00339"
                           zFract="0.34632209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39841"
                           xFract="0.39374198"
                           y3="5.78814"
                           yFract="0.64526033"
                           z3="8.15219"
                           zFract="0.35335739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67961"
                           xFract="0.39377086"
                           y3="8.01784"
                           yFract="0.8938267"
                           z3="8.19305"
                           zFract="0.34786316"/>
                     <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="6.25163"
                           xFract="0.57126821"
                           y3="0.59503"
                           yFract="0.06633379"
                           z3="5.66986"
                           zFract="0.24829866"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51804"
                           xFract="0.56713029"
                           y3="2.87402"
                           yFract="0.320395"
                           z3="5.88155"
                           zFract="0.25081935"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80208"
                           xFract="0.81712823"
                           y3="0.60724"
                           yFract="0.06769496"
                           z3="5.85775"
                           zFract="0.24977785"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08986"
                           xFract="0.81688023"
                           y3="2.85338"
                           yFract="0.31809405"
                           z3="6.00876"
                           zFract="0.2494307"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36647"
                           xFract="0.64002198"
                           y3="1.29755"
                           yFract="0.14465053"
                           z3="7.89723"
                           zFract="0.34892807"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70086"
                           xFract="0.64502085"
                           y3="3.53034"
                           yFract="0.39356138"
                           z3="8.12439"
                           zFract="0.35205917"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9897"
                           xFract="0.89400899"
                           y3="1.2901"
                           yFract="0.14382001"
                           z3="8.00076"
                           zFract="0.34625255"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28921"
                           xFract="0.89576781"
                           y3="3.52052"
                           yFract="0.39246665"
                           z3="8.20007"
                           zFract="0.34817513"/>
                     <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"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" 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 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.53">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04769"
                           xFract="0.06755986"
                           y3="0.60713"
                           yFract="0.06768269"
                           z3="5.37866"
                           zFract="0.24956452"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35179"
                           xFract="0.06815363"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.51813"
                           zFract="0.24860405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6371"
                           xFract="0.31763906"
                           y3="0.61118"
                           yFract="0.06813419"
                           z3="5.50625"
                           zFract="0.2481018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9373"
                           xFract="0.31912807"
                           y3="2.84766"
                           yFract="0.31745639"
                           z3="5.67922"
                           zFract="0.24877035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22617"
                           xFract="0.14498758"
                           y3="1.26423"
                           yFract="0.14093603"
                           z3="7.51262"
                           zFract="0.34568191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48644"
                           xFract="0.14115741"
                           y3="3.52699"
                           yFract="0.39318792"
                           z3="7.72124"
                           zFract="0.34810268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79038"
                           xFract="0.39362874"
                           y3="1.25031"
                           yFract="0.13938423"
                           z3="7.69713"
                           zFract="0.34700567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04199"
                           xFract="0.38881374"
                           y3="3.51573"
                           yFract="0.39193266"
                           z3="8.03493"
                           zFract="0.35553777"/>
                     <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="3.63363"
                           xFract="0.0677607"
                           y3="5.10493"
                           yFract="0.56909626"
                           z3="5.69954"
                           zFract="0.2497203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.8981"
                           xFract="0.06620403"
                           y3="7.33406"
                           yFract="0.81759908"
                           z3="5.85709"
                           zFract="0.24977718"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23262"
                           xFract="0.31938679"
                           y3="5.0978"
                           yFract="0.56830141"
                           z3="5.88282"
                           zFract="0.25087437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50046"
                           xFract="0.31823307"
                           y3="7.32554"
                           yFract="0.81664928"
                           z3="6.00806"
                           zFract="0.24940044"/>
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                           id="a29"
                           x3="4.77884"
                           xFract="0.14088676"
                           y3="5.78158"
                           yFract="0.64452902"
                           z3="7.92728"
                           zFract="0.35032273"/>
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                           id="a30"
                           x3="6.1064"
                           xFract="0.14414922"
                           y3="8.03375"
                           yFract="0.89560034"
                           z3="8.00194"
                           zFract="0.34625085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39592"
                           xFract="0.39340522"
                           y3="5.78987"
                           yFract="0.64545319"
                           z3="8.1568"
                           zFract="0.35357904"/>
                     <atom elementType="Cu"
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                           x3="8.67911"
                           xFract="0.39345042"
                           y3="8.02274"
                           yFract="0.89437295"
                           z3="8.19142"
                           zFract="0.34777956"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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                           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="6.25018"
                           xFract="0.57107141"
                           y3="0.59605"
                           yFract="0.0664475"
                           z3="5.6697"
                           zFract="0.24829359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5173"
                           xFract="0.56695825"
                           y3="2.87583"
                           yFract="0.32059677"
                           z3="5.88087"
                           zFract="0.2507864"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80008"
                           xFract="0.8168405"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.85691"
                           zFract="0.24974117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08894"
                           xFract="0.81664747"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="6.00851"
                           zFract="0.24941724"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36408"
                           xFract="0.63953162"
                           y3="1.30222"
                           yFract="0.14517114"
                           z3="7.8945"
                           zFract="0.34879845"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69995"
                           xFract="0.64486125"
                           y3="3.53163"
                           yFract="0.39370519"
                           z3="8.12483"
                           zFract="0.35208039"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98927"
                           xFract="0.89385192"
                           y3="1.29218"
                           yFract="0.14405189"
                           z3="7.99862"
                           zFract="0.34614942"/>
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                           yFract="0.392674"
                           z3="8.19989"
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           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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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06775961"
                           z3="5.37944"
                           zFract="0.24960343"/>
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                           xFract="0.06799537"
                           y3="2.86843"
                           yFract="0.31977182"
                           z3="5.51759"
                           zFract="0.24857695"/>
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                           z3="5.50609"
                           zFract="0.24809692"/>
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                           y3="2.84905"
                           yFract="0.31761135"
                           z3="5.67963"
                           zFract="0.24879293"/>
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                           z3="7.51282"
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                           z3="7.72224"
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                           z3="7.69789"
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                           zFract="0.15000404"/>
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                           z3="3.96452"
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                           zFract="0.1500042"/>
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                           yFract="0.56930249"
                           z3="5.70028"
                           zFract="0.2497476"/>
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                           y3="7.33458"
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                           zFract="0.24975128"/>
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                           z3="5.88328"
                           zFract="0.250892"/>
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                           y3="7.32604"
                           yFract="0.81670502"
                           z3="6.00786"
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                           z3="7.92738"
                           zFract="0.35031959"/>
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                           xFract="0.14384548"
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                           z3="8.00063"
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                           z3="8.1610"
                           zFract="0.35378097"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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"/>
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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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.55">
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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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04737"
                           xFract="0.06751782"
                           y3="0.60733"
                           yFract="0.06770499"
                           z3="5.37889"
                           zFract="0.24957595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35164"
                           xFract="0.06810915"
                           y3="2.86706"
                           yFract="0.3196191"
                           z3="5.51797"
                           zFract="0.24859603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63681"
                           xFract="0.31760881"
                           y3="0.61122"
                           yFract="0.06813865"
                           z3="5.5062"
                           zFract="0.24810021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93675"
                           xFract="0.31905324"
                           y3="2.84805"
                           yFract="0.31749987"
                           z3="5.67934"
                           zFract="0.24877695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2257"
                           xFract="0.14490883"
                           y3="1.26483"
                           yFract="0.14100292"
                           z3="7.51267"
                           zFract="0.34568462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4856"
                           xFract="0.14102734"
                           y3="3.52787"
                           yFract="0.39328602"
                           z3="7.72152"
                           zFract="0.34811683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78997"
                           xFract="0.39357189"
                           y3="1.25062"
                           yFract="0.13941879"
                           z3="7.69735"
                           zFract="0.34701671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0415"
                           xFract="0.3887175"
                           y3="3.51661"
                           yFract="0.39203076"
                           z3="8.03498"
                           zFract="0.35554007"/>
                     <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"/>
                     <atom elementType="Cu"
                           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"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63407"
                           xFract="0.06777435"
                           y3="5.10545"
                           yFract="0.56915423"
                           z3="5.69975"
                           zFract="0.24972806"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89792"
                           xFract="0.0661783"
                           y3="7.33421"
                           yFract="0.81761581"
                           z3="5.85693"
                           zFract="0.2497699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23291"
                           xFract="0.31940482"
                           y3="5.09798"
                           yFract="0.56832147"
                           z3="5.88295"
                           zFract="0.25087936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49957"
                           xFract="0.31813926"
                           y3="7.32568"
                           yFract="0.81666488"
                           z3="6.00801"
                           zFract="0.24940042"/>
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                           id="a29"
                           x3="4.77899"
                           xFract="0.14084073"
                           y3="5.78267"
                           yFract="0.64465053"
                           z3="7.92731"
                           zFract="0.35032189"/>
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                           x3="6.10608"
                           xFract="0.14406275"
                           y3="8.03475"
                           yFract="0.89571182"
                           z3="8.00157"
                           zFract="0.34623266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39528"
                           xFract="0.39331892"
                           y3="5.79031"
                           yFract="0.64550224"
                           z3="8.15799"
                           zFract="0.35363626"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67898"
                           xFract="0.39336789"
                           y3="8.0240"
                           yFract="0.89451341"
                           z3="8.1910"
                           zFract="0.34775803"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.04707"
                           xFract="0.0674444"
                           y3="0.60813"
                           yFract="0.06779417"
                           z3="5.37798"
                           zFract="0.24953258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35121"
                           xFract="0.0680387"
                           y3="2.86758"
                           yFract="0.31967707"
                           z3="5.51851"
                           zFract="0.24862187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63586"
                           xFract="0.31748033"
                           y3="0.61188"
                           yFract="0.06821222"
                           z3="5.50572"
                           zFract="0.24807922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93546"
                           xFract="0.31890467"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.67999"
                           zFract="0.2488106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22524"
                           xFract="0.14471943"
                           y3="1.26744"
                           yFract="0.14129388"
                           z3="7.51345"
                           zFract="0.34571837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4842"
                           xFract="0.14080372"
                           y3="3.52946"
                           yFract="0.39346327"
                           z3="7.7224"
                           zFract="0.34815971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78975"
                           xFract="0.39344956"
                           y3="1.25244"
                           yFract="0.13962168"
                           z3="7.6979"
                           zFract="0.34704024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03987"
                           xFract="0.38851218"
                           y3="3.51747"
                           yFract="0.39212663"
                           z3="8.03473"
                           zFract="0.35553155"/>
                     <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="3.63471"
                           xFract="0.06779624"
                           y3="5.10617"
                           yFract="0.56923449"
                           z3="5.70076"
                           zFract="0.24977263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89782"
                           xFract="0.06613531"
                           y3="7.33481"
                           yFract="0.81768269"
                           z3="5.8572"
                           zFract="0.24978192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23279"
                           xFract="0.31936546"
                           y3="5.09848"
                           yFract="0.56837721"
                           z3="5.8835"
                           zFract="0.2509048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49843"
                           xFract="0.31802295"
                           y3="7.32579"
                           yFract="0.81667715"
                           z3="6.0085"
                           zFract="0.24942663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77877"
                           xFract="0.14064065"
                           y3="5.78589"
                           yFract="0.6450095"
                           z3="7.92722"
                           zFract="0.3503129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10514"
                           xFract="0.14390747"
                           y3="8.03591"
                           yFract="0.89584114"
                           z3="8.00232"
                           zFract="0.3462688"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3936"
                           xFract="0.3930549"
                           y3="5.79214"
                           yFract="0.64570625"
                           z3="8.16103"
                           zFract="0.35378139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67753"
                           xFract="0.39318608"
                           y3="8.02475"
                           yFract="0.89459702"
                           z3="8.19056"
                           zFract="0.34774022"/>
                     <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="6.24804"
                           xFract="0.57081512"
                           y3="0.59694"
                           yFract="0.06654671"
                           z3="5.67007"
                           zFract="0.24831573"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51667"
                           xFract="0.56685181"
                           y3="2.87665"
                           yFract="0.32068819"
                           z3="5.87996"
                           zFract="0.25074394"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81668491"
                           y3="0.61021"
                           yFract="0.06802605"
                           z3="5.85601"
                           zFract="0.24969916"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08862"
                           xFract="0.81654935"
                           y3="2.85718"
                           yFract="0.31851768"
                           z3="6.0080"
                           zFract="0.2493921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36231"
                           xFract="0.63918227"
                           y3="1.30543"
                           yFract="0.14552899"
                           z3="7.89156"
                           zFract="0.34865958"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69864"
                           xFract="0.64468964"
                           y3="3.53244"
                           yFract="0.39379548"
                           z3="8.12537"
                           zFract="0.35210827"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98822"
                           xFract="0.89367379"
                           y3="1.29356"
                           yFract="0.14420573"
                           z3="7.99775"
                           zFract="0.34610912"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28646"
                           xFract="0.89530929"
                           y3="3.52399"
                           yFract="0.39285348"
                           z3="8.20019"
                           zFract="0.34818293"/>
                     <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="8.79029"
                           xFract="0.56649393"
                           y3="5.10012"
                           yFract="0.56856004"
                           z3="5.98865"
                           zFract="0.24848014"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12032"
                           xFract="0.57140175"
                           y3="7.32696"
                           yFract="0.81680758"
                           z3="6.13689"
                           zFract="0.24791271"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40422"
                           xFract="0.81916714"
                           y3="5.10014"
                           yFract="0.56856227"
                           z3="6.15548"
                           zFract="0.24880355"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67551"
                           xFract="0.81639444"
                           y3="7.36304"
                           yFract="0.82082977"
                           z3="6.36785"
                           zFract="0.25136909"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97827"
                           xFract="0.64477388"
                           y3="5.75841"
                           yFract="0.64194603"
                           z3="8.20754"
                           zFract="0.34857255"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22419"
                           xFract="0.63968985"
                           y3="8.01877"
                           yFract="0.89393037"
                           z3="8.44509"
                           zFract="0.35240277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56019"
                           xFract="0.89296847"
                           y3="5.78336"
                           yFract="0.64472745"
                           z3="8.32159"
                           zFract="0.34645813"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82962"
                           xFract="0.89047744"
                           y3="8.03795"
                           yFract="0.89606856"
                           z3="8.57025"
                           zFract="0.35075398"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.10158"
                           xFract="0.06470196"
                           y3="2.49313"
                           yFract="0.27793348"
                           z3="9.49338"
                           zFract="0.43738104"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.38299"
                           xFract="0.13155201"
                           y3="7.00134"
                           yFract="0.78050754"
                           z3="9.90143"
                           zFract="0.43962268"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65887"
                           xFract="0.78925775"
                           y3="0.85984"
                           yFract="0.09585474"
                           z3="9.82727"
                           zFract="0.43693045"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30615"
                           xFract="0.47626458"
                           y3="4.14148"
                           yFract="0.4616911"
                           z3="9.98974"
                           zFract="0.44301344"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91651"
                           xFract="0.78014361"
                           y3="6.69463"
                           yFract="0.74631559"
                           z3="10.31671"
                           zFract="0.44086265"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.95005"
                           xFract="0.46809259"
                           y3="1.92804"
                           yFract="0.21493739"
                           z3="8.68038"
                           zFract="0.38888738"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61532"
                           xFract="0.2087167"
                           y3="4.27546"
                           yFract="0.47662716"
                           z3="8.69499"
                           zFract="0.38950717"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01755"
                           xFract="0.73313642"
                           y3="4.23556"
                           yFract="0.47217912"
                           z3="9.0098"
                           zFract="0.38882877"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.67579"
                           xFract="0.47417049"
                           y3="6.56336"
                           yFract="0.73168165"
                           z3="9.01774"
                           zFract="0.38918712"/>
                     <atom elementType="H"
                           id="a74"
                           x3="9.7907"
                           xFract="0.4580234"
                           y3="8.79489"
                           yFract="0.98045203"
                           z3="9.21737"
                           zFract="0.3916556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                  <formula concise="H5Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.57">
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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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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.37754"
                           zFract="0.2495116"/>
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                           y3="2.86783"
                           yFract="0.31970494"
                           z3="5.51877"
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                           y3="0.6122"
                           yFract="0.0682479"
                           z3="5.50549"
                           zFract="0.24806917"/>
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                           y3="2.84869"
                           yFract="0.31757121"
                           z3="5.68031"
                           zFract="0.24882715"/>
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                           yFract="0.14143434"
                           z3="7.51383"
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                           y3="3.53022"
                           yFract="0.393548"
                           z3="7.72283"
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                           y3="1.25332"
                           yFract="0.13971978"
                           z3="7.69817"
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                           y3="3.51789"
                           yFract="0.39217345"
                           z3="8.03461"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.04665"
                           xFract="0.06733938"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.37667"
                           zFract="0.24947009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3506"
                           xFract="0.06793754"
                           y3="2.86834"
                           yFract="0.31976179"
                           z3="5.51929"
                           zFract="0.24865913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63449"
                           xFract="0.31729403"
                           y3="0.61285"
                           yFract="0.06832036"
                           z3="5.50503"
                           zFract="0.24804902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93358"
                           xFract="0.31868851"
                           y3="2.8491"
                           yFract="0.31761692"
                           z3="5.68095"
                           zFract="0.24886025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22459"
                           xFract="0.14444613"
                           y3="1.27123"
                           yFract="0.14171639"
                           z3="7.51459"
                           zFract="0.34576767"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48218"
                           xFract="0.14048074"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.72368"
                           zFract="0.34822205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78942"
                           xFract="0.39327105"
                           y3="1.25508"
                           yFract="0.13991599"
                           z3="7.6987"
                           zFract="0.3470745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03749"
                           xFract="0.38821215"
                           y3="3.51873"
                           yFract="0.3922671"
                           z3="8.03437"
                           zFract="0.35551934"/>
                     <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="3.63563"
                           xFract="0.06782742"
                           y3="5.10721"
                           yFract="0.56935043"
                           z3="5.70223"
                           zFract="0.24983755"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89768"
                           xFract="0.06607347"
                           y3="7.33568"
                           yFract="0.81777968"
                           z3="5.8576"
                           zFract="0.24979973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23261"
                           xFract="0.31930808"
                           y3="5.0992"
                           yFract="0.56845748"
                           z3="5.88429"
                           zFract="0.25094137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49678"
                           xFract="0.31785457"
                           y3="7.32595"
                           yFract="0.81669498"
                           z3="6.00922"
                           zFract="0.24946507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77845"
                           xFract="0.14035095"
                           y3="5.79055"
                           yFract="0.64552899"
                           z3="7.9271"
                           zFract="0.35030039"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10378"
                           xFract="0.14368272"
                           y3="8.03759"
                           yFract="0.89602842"
                           z3="8.0034"
                           zFract="0.34632084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39117"
                           xFract="0.39267341"
                           y3="5.79478"
                           yFract="0.64600055"
                           z3="8.16543"
                           zFract="0.35399145"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67541"
                           xFract="0.39292006"
                           y3="8.02585"
                           yFract="0.89471965"
                           z3="8.18992"
                           zFract="0.34771432"/>
                     <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="6.24548"
                           xFract="0.57051768"
                           y3="0.59784"
                           yFract="0.06664705"
                           z3="5.67068"
                           zFract="0.24835037"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51604"
                           xFract="0.56676315"
                           y3="2.87715"
                           yFract="0.32074393"
                           z3="5.87889"
                           zFract="0.25069447"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79867"
                           xFract="0.8165676"
                           y3="0.6114"
                           yFract="0.06815871"
                           z3="5.85501"
                           zFract="0.24965155"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08851"
                           xFract="0.81649484"
                           y3="2.85797"
                           yFract="0.31860575"
                           z3="6.00737"
                           zFract="0.24936139"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36062"
                           xFract="0.63885676"
                           y3="1.30835"
                           yFract="0.14585451"
                           z3="7.88832"
                           zFract="0.34850681"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69708"
                           xFract="0.64449997"
                           y3="3.53314"
                           yFract="0.39387352"
                           z3="8.12597"
                           zFract="0.3521399"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98686"
                           xFract="0.89347513"
                           y3="1.29477"
                           yFract="0.14434062"
                           z3="7.9973"
                           zFract="0.34608981"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28546"
                           xFract="0.89512155"
                           y3="3.52563"
                           yFract="0.39303631"
                           z3="8.20071"
                           zFract="0.3482076"/>
                     <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="8.78964"
                           xFract="0.56639223"
                           y3="5.10082"
                           yFract="0.56863807"
                           z3="5.98912"
                           zFract="0.24850301"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11866"
                           xFract="0.57121463"
                           y3="7.32744"
                           yFract="0.81686109"
                           z3="6.13541"
                           zFract="0.24784692"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4046"
                           xFract="0.81915112"
                           y3="5.10109"
                           yFract="0.56866817"
                           z3="6.15527"
                           zFract="0.24879097"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67399"
                           xFract="0.81619364"
                           y3="7.36401"
                           yFract="0.8209379"
                           z3="6.36651"
                           zFract="0.25130868"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97602"
                           xFract="0.64444533"
                           y3="5.76041"
                           yFract="0.64216899"
                           z3="8.20897"
                           zFract="0.34864313"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22298"
                           xFract="0.63942962"
                           y3="8.02135"
                           yFract="0.89421799"
                           z3="8.44361"
                           zFract="0.35233217"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55976"
                           xFract="0.89276476"
                           y3="5.78628"
                           yFract="0.64505298"
                           z3="8.3212"
                           zFract="0.34643611"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82795"
                           xFract="0.89015941"
                           y3="8.04077"
                           yFract="0.89638293"
                           z3="8.56706"
                           zFract="0.35060368"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09922"
                           xFract="0.06426892"
                           y3="2.49682"
                           yFract="0.27834484"
                           z3="9.49523"
                           zFract="0.43746892"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.39737"
                           xFract="0.13303256"
                           y3="6.99971"
                           yFract="0.78032583"
                           z3="9.90485"
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                  <formula concise="H5Cl5Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31759239"
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                           z3="7.69842"
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                           yFract="0.39221805"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a74" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.04709"
                           xFract="0.0673697"
                           y3="0.60951"
                           yFract="0.06794801"
                           z3="5.37694"
                           zFract="0.24948118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35045"
                           xFract="0.06792581"
                           y3="2.86829"
                           yFract="0.31975622"
                           z3="5.52001"
                           zFract="0.2486936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63362"
                           xFract="0.31718272"
                           y3="0.61334"
                           yFract="0.06837498"
                           z3="5.50574"
                           zFract="0.24808419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31872137"
                           y3="2.8491"
                           yFract="0.31761692"
                           z3="5.68076"
                           zFract="0.24885031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22486"
                           xFract="0.14446613"
                           y3="1.27134"
                           yFract="0.14172865"
                           z3="7.51474"
                           zFract="0.34577377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48302"
                           xFract="0.14052029"
                           y3="3.53251"
                           yFract="0.39380329"
                           z3="7.72433"
                           zFract="0.34824902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78729"
                           xFract="0.39310514"
                           y3="1.25436"
                           yFract="0.13983572"
                           z3="7.69814"
                           zFract="0.34705545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03772"
                           xFract="0.38817941"
                           y3="3.51972"
                           yFract="0.39237746"
                           z3="8.03413"
                           zFract="0.3555057"/>
                     <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="3.63462"
                           xFract="0.06773867"
                           y3="5.10705"
                           yFract="0.56933259"
                           z3="5.70226"
                           zFract="0.24984215"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89747"
                           xFract="0.06599486"
                           y3="7.33673"
                           yFract="0.81789673"
                           z3="5.85774"
                           zFract="0.24980519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2319"
                           xFract="0.31924889"
                           y3="5.09903"
                           yFract="0.56843853"
                           z3="5.8844"
                           zFract="0.25094889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49796"
                           xFract="0.31795864"
                           y3="7.32613"
                           yFract="0.81671505"
                           z3="6.00976"
                           zFract="0.24948682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77738"
                           xFract="0.14021531"
                           y3="5.79113"
                           yFract="0.64559365"
                           z3="7.92823"
                           zFract="0.35035578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10338"
                           xFract="0.14357242"
                           y3="8.03888"
                           yFract="0.89617223"
                           z3="8.00436"
                           zFract="0.3463651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39094"
                           xFract="0.39265673"
                           y3="5.79468"
                           yFract="0.6459894"
                           z3="8.16638"
                           zFract="0.35403707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39286025"
                           y3="8.02684"
                           yFract="0.89483002"
                           z3="8.19018"
                           zFract="0.34772507"/>
                     <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="6.24488"
                           xFract="0.57047023"
                           y3="0.59765"
                           yFract="0.06662587"
                           z3="5.67004"
                           zFract="0.24832225"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51575"
                           xFract="0.56673734"
                           y3="2.87711"
                           yFract="0.32073947"
                           z3="5.87854"
                           zFract="0.25067888"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7991"
                           xFract="0.81660694"
                           y3="0.61144"
                           yFract="0.06816317"
                           z3="5.85411"
                           zFract="0.24960781"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08864"
                           xFract="0.81654406"
                           y3="2.85731"
                           yFract="0.31853217"
                           z3="6.00786"
                           zFract="0.24938522"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36143"
                           xFract="0.63897504"
                           y3="1.30763"
                           yFract="0.14577425"
                           z3="7.88766"
                           zFract="0.34847456"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69648"
                           xFract="0.644382"
                           y3="3.53422"
                           yFract="0.39399392"
                           z3="8.12582"
                           zFract="0.35213275"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98672"
                           xFract="0.89343272"
                           y3="1.29529"
                           yFract="0.14439859"
                           z3="7.9971"
                           zFract="0.34607991"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28449"
                           xFract="0.89495838"
                           y3="3.52688"
                           yFract="0.39317566"
                           z3="8.20104"
                           zFract="0.34822387"/>
                     <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="8.78906"
                           xFract="0.56634393"
                           y3="5.10068"
                           yFract="0.56862247"
                           z3="5.98962"
                           zFract="0.24852849"/>
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                           yFract="0.49343384"
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                           y3="0.61368"
                           yFract="0.06841289"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" 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="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H 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.62">
                  <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="1.04763"
                           xFract="0.06741579"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.37782"
                           zFract="0.24952093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35017"
                           xFract="0.06786598"
                           y3="2.86888"
                           yFract="0.31982199"
                           z3="5.52107"
                           zFract="0.2487434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63228"
                           xFract="0.31701543"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.50618"
                           zFract="0.24810766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93413"
                           xFract="0.31872668"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68061"
                           zFract="0.24884218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22403"
                           xFract="0.14431148"
                           y3="1.27268"
                           yFract="0.14187803"
                           z3="7.51609"
                           zFract="0.34583758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48339"
                           xFract="0.14048775"
                           y3="3.53374"
                           yFract="0.39394041"
                           z3="7.72566"
                           zFract="0.34830861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7865"
                           xFract="0.39298102"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.69861"
                           zFract="0.34707845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03757"
                           xFract="0.38813326"
                           y3="3.52029"
                           yFract="0.392441"
                           z3="8.03359"
                           zFract="0.35547972"/>
                     <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="3.63333"
                           xFract="0.06760287"
                           y3="5.10725"
                           yFract="0.56935489"
                           z3="5.70233"
                           zFract="0.24984884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89771"
                           xFract="0.06595142"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="5.85794"
                           zFract="0.24981192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23069"
                           xFract="0.3191036"
                           y3="5.09954"
                           yFract="0.56849538"
                           z3="5.8849"
                           zFract="0.2509751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49896"
                           xFract="0.31804753"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="6.01079"
                           zFract="0.24953227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77562"
                           xFract="0.13994467"
                           y3="5.79294"
                           yFract="0.64579543"
                           z3="7.9299"
                           zFract="0.35043658"/>
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                           id="a30"
                           x3="6.10312"
                           xFract="0.14338125"
                           y3="8.04187"
                           yFract="0.89650556"
                           z3="8.00428"
                           zFract="0.34635709"/>
                     <atom elementType="Cu"
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                           x3="7.39041"
                           xFract="0.39255385"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.16874"
                           zFract="0.35414832"/>
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                           x3="8.67557"
                           xFract="0.39280392"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.19105"
                           zFract="0.34776318"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24424"
                           xFract="0.57040948"
                           y3="0.59763"
                           yFract="0.06662364"
                           z3="5.66902"
                           zFract="0.24827603"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56669219"
                           y3="2.87707"
                           yFract="0.32073501"
                           z3="5.8780"
                           zFract="0.2506549"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7992"
                           xFract="0.81658496"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.85226"
                           zFract="0.24951934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08842"
                           xFract="0.81653779"
                           y3="2.85704"
                           yFract="0.31850207"
                           z3="6.00852"
                           zFract="0.24941743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36075"
                           xFract="0.63890098"
                           y3="1.30778"
                           yFract="0.14579097"
                           z3="7.88649"
                           zFract="0.3484211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6954"
                           xFract="0.64418487"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="8.12496"
                           zFract="0.35209253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98673"
                           xFract="0.8933515"
                           y3="1.29677"
                           yFract="0.14456358"
                           z3="7.99677"
                           zFract="0.34606185"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28359"
                           xFract="0.89478253"
                           y3="3.52848"
                           yFract="0.39335402"
                           z3="8.20188"
                           zFract="0.3482634"/>
                     <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="8.78831"
                           xFract="0.56628032"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.9906"
                           zFract="0.24857713"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11869"
                           xFract="0.57117144"
                           y3="7.32827"
                           yFract="0.81695362"
                           z3="6.13614"
                           zFract="0.24787987"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40355"
                           xFract="0.81907572"
                           y3="5.10062"
                           yFract="0.56861578"
                           z3="6.15536"
                           zFract="0.24879903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67515"
                           xFract="0.81630522"
                           y3="7.36402"
                           yFract="0.82093902"
                           z3="6.36461"
                           zFract="0.25121573"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97634"
                           xFract="0.64441406"
                           y3="5.76153"
                           yFract="0.64229385"
                           z3="8.20953"
                           zFract="0.34866674"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22357"
                           xFract="0.6394972"
                           y3="8.02116"
                           yFract="0.89419681"
                           z3="8.44117"
                           zFract="0.35221574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55914"
                           xFract="0.89264096"
                           y3="5.78743"
                           yFract="0.64518118"
                           z3="8.32174"
                           zFract="0.34646144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8270"
                           xFract="0.8899604"
                           y3="8.0427"
                           yFract="0.89659808"
                           z3="8.56422"
                           zFract="0.3504693"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.09934"
                           xFract="0.06408339"
                           y3="2.50037"
                           yFract="0.27874059"
                           z3="9.49709"
                           zFract="0.43755034"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.40897"
                           xFract="0.13419385"
                           y3="6.99899"
                           yFract="0.78024557"
                           z3="9.90616"
                           zFract="0.43977465"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.65647"
                           xFract="0.78990481"
                           y3="0.84401"
                           yFract="0.09409001"
                           z3="9.82106"
                           zFract="0.43667102"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30548"
                           xFract="0.47678233"
                           y3="4.13099"
                           yFract="0.46052168"
                           z3="9.98991"
                           zFract="0.44304091"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.91433"
                           xFract="0.7796941"
                           y3="6.69893"
                           yFract="0.74679496"
                           z3="10.31587"
                           zFract="0.44082215"/>
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                           id="a70"
                           x3="5.94966"
                           xFract="0.46791884"
                           y3="1.93049"
                           yFract="0.21521052"
                           z3="8.6783"
                           zFract="0.38878634"/>
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                           id="a71"
                           x3="4.61482"
                           xFract="0.20825632"
                           y3="4.28288"
                           yFract="0.47745434"
                           z3="8.69641"
                           zFract="0.38956317"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.01423"
                           xFract="0.73262558"
                           y3="4.23898"
                           yFract="0.47256038"
                           z3="9.01146"
                           zFract="0.3889109"/>
                     <atom elementType="H"
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                           x3="8.6762"
                           xFract="0.47394136"
                           y3="6.5682"
                           yFract="0.73222121"
                           z3="9.01997"
                           zFract="0.38928299"/>
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                           x3="9.78979"
                           xFract="0.45776662"
                           y3="8.79793"
                           yFract="0.98079093"
                           z3="9.21732"
                           zFract="0.39165079"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H5Cl5Cu64">
                     <atomArray count="5 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="74">-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="74">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="74">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="74">-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-113.12541687</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-113.09381180</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-113.11488185</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4629</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2089995E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        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="1.04763"
                        xFract="0.06741579"
                        y3="0.60962"
                        yFract="0.06796028"
                        z3="5.37782"
                        zFract="0.24952093"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35017"
                        xFract="0.06786598"
                        y3="2.86888"
                        yFract="0.31982199"
                        z3="5.52107"
                        zFract="0.2487434"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63228"
                        xFract="0.31701543"
                        y3="0.61402"
                        yFract="0.06845079"
                        z3="5.50618"
                        zFract="0.24810766"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93413"
                        xFract="0.31872668"
                        y3="2.84937"
                        yFract="0.31764702"
                        z3="5.68061"
                        zFract="0.24884218"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22403"
                        xFract="0.14431148"
                        y3="1.27268"
                        yFract="0.14187803"
                        z3="7.51609"
                        zFract="0.34583758"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48339"
                        xFract="0.14048775"
                        y3="3.53374"
                        yFract="0.39394041"
                        z3="7.72566"
                        zFract="0.34830861"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.7865"
                        xFract="0.39298102"
                        y3="1.25522"
                        yFract="0.1399316"
                        z3="7.69861"
                        zFract="0.34707845"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.03757"
                        xFract="0.38813326"
                        y3="3.52029"
                        yFract="0.392441"
                        z3="8.03359"
                        zFract="0.35547972"/>
                  <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="3.63333"
                        xFract="0.06760287"
                        y3="5.10725"
                        yFract="0.56935489"
                        z3="5.70233"
                        zFract="0.24984884"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.89771"
                        xFract="0.06595142"
                        y3="7.33793"
                        yFract="0.81803051"
                        z3="5.85794"
                        zFract="0.24981192"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23069"
                        xFract="0.3191036"
                        y3="5.09954"
                        yFract="0.56849538"
                        z3="5.8849"
                        zFract="0.2509751"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49896"
                        xFract="0.31804753"
                        y3="7.32627"
                        yFract="0.81673066"
                        z3="6.01079"
                        zFract="0.24953227"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77562"
                        xFract="0.13994467"
                        y3="5.79294"
                        yFract="0.64579543"
                        z3="7.9299"
                        zFract="0.35043658"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10312"
                        xFract="0.14338125"
                        y3="8.04187"
                        yFract="0.89650556"
                        z3="8.00428"
                        zFract="0.34635709"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39041"
                        xFract="0.39255385"
                        y3="5.79561"
                        yFract="0.64609308"
                        z3="8.16874"
                        zFract="0.35414832"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67557"
                        xFract="0.39280392"
                        y3="8.02822"
                        yFract="0.89498386"
                        z3="8.19105"
                        zFract="0.34776318"/>
                  <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="6.24424"
                        xFract="0.57040948"
                        y3="0.59763"
                        yFract="0.06662364"
                        z3="5.66902"
                        zFract="0.24827603"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51526"
                        xFract="0.56669219"
                        y3="2.87707"
                        yFract="0.32073501"
                        z3="5.8780"
                        zFract="0.2506549"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.7992"
                        xFract="0.81658496"
                        y3="0.61201"
                        yFract="0.06822671"
                        z3="5.85226"
                        zFract="0.24951934"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08842"
                        xFract="0.81653779"
                        y3="2.85704"
                        yFract="0.31850207"
                        z3="6.00852"
                        zFract="0.24941743"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.36075"
                        xFract="0.63890098"
                        y3="1.30778"
                        yFract="0.14579097"
                        z3="7.88649"
                        zFract="0.3484211"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.6954"
                        xFract="0.64418487"
                        y3="3.53589"
                        yFract="0.39418009"
                        z3="8.12496"
                        zFract="0.35209253"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98673"
                        xFract="0.8933515"
                        y3="1.29677"
                        yFract="0.14456358"
                        z3="7.99677"
                        zFract="0.34606185"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28359"
                        xFract="0.89478253"
                        y3="3.52848"
                        yFract="0.39335402"
                        z3="8.20188"
                        zFract="0.3482634"/>
                  <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="8.78831"
                        xFract="0.56628032"
                        y3="5.10052"
                        yFract="0.56860463"
                        z3="5.9906"
                        zFract="0.24857713"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11869"
                        xFract="0.57117144"
                        y3="7.32827"
                        yFract="0.81695362"
                        z3="6.13614"
                        zFract="0.24787987"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40355"
                        xFract="0.81907572"
                        y3="5.10062"
                        yFract="0.56861578"
                        z3="6.15536"
                        zFract="0.24879903"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67515"
                        xFract="0.81630522"
                        y3="7.36402"
                        yFract="0.82093902"
                        z3="6.36461"
                        zFract="0.25121573"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97634"
                        xFract="0.64441406"
                        y3="5.76153"
                        yFract="0.64229385"
                        z3="8.20953"
                        zFract="0.34866674"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.22357"
                        xFract="0.6394972"
                        y3="8.02116"
                        yFract="0.89419681"
                        z3="8.44117"
                        zFract="0.35221574"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55914"
                        xFract="0.89264096"
                        y3="5.78743"
                        yFract="0.64518118"
                        z3="8.32174"
                        zFract="0.34646144"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8270"
                        xFract="0.8899604"
                        y3="8.0427"
                        yFract="0.89659808"
                        z3="8.56422"
                        zFract="0.3504693"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="2.09934"
                        xFract="0.06408339"
                        y3="2.50037"
                        yFract="0.27874059"
                        z3="9.49709"
                        zFract="0.43755034"/>
                  <atom elementType="Cl"
                        id="a66"
                        x3="5.40897"
                        xFract="0.13419385"
                        y3="6.99899"
                        yFract="0.78024557"
                        z3="9.90616"
                        zFract="0.43977465"/>
                  <atom elementType="Cl"
                        id="a67"
                        x3="8.65647"
                        xFract="0.78990481"
                        y3="0.84401"
                        yFract="0.09409001"
                        z3="9.82106"
                        zFract="0.43667102"/>
                  <atom elementType="Cl"
                        id="a68"
                        x3="7.30548"
                        xFract="0.47678233"
                        y3="4.13099"
                        yFract="0.46052168"
                        z3="9.98991"
                        zFract="0.44304091"/>
                  <atom elementType="Cl"
                        id="a69"
                        x3="11.91433"
                        xFract="0.7796941"
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         </module>
      </module>
   </module>
</module>
