<?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">2025-09-13T11:36:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05893166"
                        xFract="0.06833666"
                        y3="0.61271009"
                        yFract="0.06830476"
                        z3="5.42489068"
                        zFract="0.25170252"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36642733"
                        xFract="0.07062911"
                        y3="2.8474214"
                        yFract="0.31742979"
                        z3="5.50571065"
                        zFract="0.24800814"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64788707"
                        xFract="0.3174792"
                        y3="0.63283617"
                        yFract="0.07054841"
                        z3="5.50532795"
                        zFract="0.24799103"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95171467"
                        xFract="0.31953504"
                        y3="2.86542324"
                        yFract="0.31943663"
                        z3="5.70535295"
                        zFract="0.24993125"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20519104"
                        xFract="0.14231209"
                        y3="1.27589142"
                        yFract="0.14223604"
                        z3="7.58547299"
                        zFract="0.34915796"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50132479"
                        xFract="0.14156698"
                        y3="3.54552486"
                        yFract="0.39525418"
                        z3="7.73539047"
                        zFract="0.34869596"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82142142"
                        xFract="0.3956865"
                        y3="1.2672886"
                        yFract="0.141277"
                        z3="7.73272425"
                        zFract="0.348566"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09773311"
                        xFract="0.39342052"
                        y3="3.52980496"
                        yFract="0.39350173"
                        z3="7.85971908"
                        zFract="0.34709229"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.62559617"
                        xFract="0.06789895"
                        y3="5.08845565"
                        yFract="0.5672597"
                        z3="5.72746636"
                        zFract="0.25108771"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91712548"
                        xFract="0.0670332"
                        y3="7.35224651"
                        yFract="0.81962651"
                        z3="5.84444667"
                        zFract="0.24909578"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21784094"
                        xFract="0.31767993"
                        y3="5.10281064"
                        yFract="0.56885999"
                        z3="5.83541932"
                        zFract="0.24867372"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49320615"
                        xFract="0.31745156"
                        y3="7.32698631"
                        yFract="0.81681051"
                        z3="6.0033158"
                        zFract="0.24919527"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78216959"
                        xFract="0.14290502"
                        y3="5.75103122"
                        yFract="0.64112345"
                        z3="7.85094909"
                        zFract="0.34676517"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.12823672"
                        xFract="0.14706055"
                        y3="8.01933473"
                        yFract="0.89399333"
                        z3="8.07110837"
                        zFract="0.34947318"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.4183541"
                        xFract="0.3940592"
                        y3="5.81714485"
                        yFract="0.64849378"
                        z3="8.02984161"
                        zFract="0.34748272"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68177783"
                        xFract="0.39349648"
                        y3="8.02655461"
                        yFract="0.8947982"
                        z3="8.09289989"
                        zFract="0.34312031"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21948046"
                        xFract="0.56741588"
                        y3="0.60843891"
                        yFract="0.06782861"
                        z3="5.72608358"
                        zFract="0.25101995"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5222741"
                        xFract="0.56890159"
                        y3="2.84949299"
                        yFract="0.31766073"
                        z3="5.83626554"
                        zFract="0.24871295"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82557681"
                        xFract="0.8197478"
                        y3="0.60096858"
                        yFract="0.06699582"
                        z3="5.84376787"
                        zFract="0.24906127"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08641664"
                        xFract="0.81691847"
                        y3="2.84669741"
                        yFract="0.31734908"
                        z3="6.00336338"
                        zFract="0.24919735"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.36979135"
                        xFract="0.64124602"
                        y3="1.28128917"
                        yFract="0.14283778"
                        z3="7.85001041"
                        zFract="0.34671926"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.74015424"
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                        y3="3.53458179"
                        yFract="0.39403425"
                        z3="8.02945535"
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                  <atom elementType="Cu"
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                        x3="10.00570424"
                        xFract="0.89396434"
                        y3="1.31876306"
                        yFract="0.14701536"
                        z3="8.07200224"
                        zFract="0.34951754"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28559526"
                        xFract="0.89501939"
                        y3="3.5277052"
                        yFract="0.39326765"
                        z3="8.09433239"
                        zFract="0.34318808"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82070207"
                        xFract="0.56915912"
                        y3="5.10506459"
                        yFract="0.56911126"
                        z3="6.00861004"
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                        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"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.70123089"
                        xFract="0.81955444"
                        y3="7.35090797"
                        yFract="0.81947729"
                        z3="6.34430178"
                        zFract="0.25020485"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97502689"
                        xFract="0.64367255"
                        y3="5.77259738"
                        yFract="0.64352764"
                        z3="8.17936233"
                        zFract="0.34722965"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.24425656"
                        xFract="0.64114617"
                        y3="8.02747513"
                        yFract="0.89490082"
                        z3="8.36324732"
                        zFract="0.34847148"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.56276228"
                        xFract="0.89513571"
                        y3="5.74881018"
                        yFract="0.64087585"
                        z3="8.36383443"
                        zFract="0.34850022"/>
                  <atom elementType="Cu"
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                        y3="8.02503523"
                        yFract="0.89462882"
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
               </bondArray>
               <formula concise="H4Cl5Cu64">
                  <atomArray count="4 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">743.0000</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 4</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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                  </crystal>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           y3="2.18366"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.42489"
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                           yFract="0.31742963"
                           z3="5.50571"
                           zFract="0.2480081"/>
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                           y3="0.63284"
                           yFract="0.07054884"
                           z3="5.50533"
                           zFract="0.24799111"/>
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                           id="a12"
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                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.70535"
                           zFract="0.24993113"/>
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                           y3="1.27589"
                           yFract="0.14223588"
                           z3="7.58547"
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                           y3="3.54552"
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                           z3="7.73539"
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                           z3="7.85972"
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" 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 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"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05904"
                           xFract="0.0683427"
                           y3="0.61279"
                           yFract="0.06831367"
                           z3="5.42503"
                           zFract="0.25170864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36626"
                           xFract="0.07058081"
                           y3="2.8480"
                           yFract="0.31749429"
                           z3="5.50676"
                           zFract="0.24805713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64832"
                           xFract="0.31754416"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.50637"
                           zFract="0.24803961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95134"
                           xFract="0.31951011"
                           y3="2.86522"
                           yFract="0.31941397"
                           z3="5.70274"
                           zFract="0.24980947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20656"
                           xFract="0.1424134"
                           y3="1.27645"
                           yFract="0.14229831"
                           z3="7.5861"
                           zFract="0.34918264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50417"
                           xFract="0.14169457"
                           y3="3.54818"
                           yFract="0.39555017"
                           z3="7.74115"
                           zFract="0.34895488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82524"
                           xFract="0.39601889"
                           y3="1.26795"
                           yFract="0.14135073"
                           z3="7.73837"
                           zFract="0.34882007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09404"
                           xFract="0.3931732"
                           y3="3.52783"
                           yFract="0.39328156"
                           z3="7.87091"
                           zFract="0.34763389"/>
                     <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="3.62515"
                           xFract="0.06785114"
                           y3="5.08854"
                           yFract="0.5672691"
                           z3="5.72619"
                           zFract="0.25102868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91721"
                           xFract="0.06707949"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="5.84505"
                           zFract="0.24912513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2188"
                           xFract="0.31776767"
                           y3="5.1029"
                           yFract="0.56886995"
                           z3="5.83545"
                           zFract="0.24867225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49258"
                           xFract="0.31736306"
                           y3="7.32749"
                           yFract="0.81686666"
                           z3="6.00165"
                           zFract="0.24911769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78224"
                           xFract="0.14317456"
                           y3="5.7463"
                           yFract="0.64059602"
                           z3="7.85624"
                           zFract="0.34702233"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12695"
                           xFract="0.14693032"
                           y3="8.01944"
                           yFract="0.89400507"
                           z3="8.07165"
                           zFract="0.34950225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4205"
                           xFract="0.39418916"
                           y3="5.81854"
                           yFract="0.64864931"
                           z3="8.03435"
                           zFract="0.34768677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68204"
                           xFract="0.39372143"
                           y3="8.02296"
                           yFract="0.89439747"
                           z3="8.09749"
                           zFract="0.34334198"/>
                     <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="6.21931"
                           xFract="0.56742489"
                           y3="0.60798"
                           yFract="0.06777745"
                           z3="5.72482"
                           zFract="0.25096163"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52286"
                           xFract="0.56891175"
                           y3="2.85033"
                           yFract="0.31775404"
                           z3="5.83632"
                           zFract="0.24871243"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82503"
                           xFract="0.81967321"
                           y3="0.60136"
                           yFract="0.06703945"
                           z3="5.84445"
                           zFract="0.24909436"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0865"
                           xFract="0.81696748"
                           y3="2.84596"
                           yFract="0.31726687"
                           z3="6.00158"
                           zFract="0.24911426"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36525"
                           xFract="0.64067094"
                           y3="1.28374"
                           yFract="0.143111"
                           z3="7.85597"
                           zFract="0.34700926"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74254"
                           xFract="0.64878994"
                           y3="3.53502"
                           yFract="0.3940831"
                           z3="8.03407"
                           zFract="0.34767253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89398117"
                           y3="1.31753"
                           yFract="0.1468779"
                           z3="8.07251"
                           zFract="0.34954508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28278"
                           xFract="0.89466647"
                           y3="3.52916"
                           yFract="0.39342983"
                           z3="8.09915"
                           zFract="0.34342092"/>
                     <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="8.82035"
                           xFract="0.56913922"
                           y3="5.10481"
                           yFract="0.56908288"
                           z3="6.00592"
                           zFract="0.24919985"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06006"
                           xFract="0.06840242"
                           y3="0.61349"
                           yFract="0.0683917"
                           z3="5.42626"
                           zFract="0.25176252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36478"
                           xFract="0.07014676"
                           y3="2.85324"
                           yFract="0.31807845"
                           z3="5.51623"
                           zFract="0.24849916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6522"
                           xFract="0.31812746"
                           y3="0.62867"
                           yFract="0.07008397"
                           z3="5.51573"
                           zFract="0.248476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94796"
                           xFract="0.31928667"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="5.67927"
                           zFract="0.24871573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21893"
                           xFract="0.1433276"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="7.59173"
                           zFract="0.34940393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52982"
                           xFract="0.14284793"
                           y3="3.57206"
                           yFract="0.39821231"
                           z3="7.79297"
                           zFract="0.35128427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85956"
                           xFract="0.39900323"
                           y3="1.27395"
                           yFract="0.14201961"
                           z3="7.78919"
                           zFract="0.35110716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06077"
                           xFract="0.39094396"
                           y3="3.51006"
                           yFract="0.39130057"
                           z3="7.9716"
                           zFract="0.35250706"/>
                     <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="3.62118"
                           xFract="0.06742684"
                           y3="5.08927"
                           yFract="0.56735048"
                           z3="5.71469"
                           zFract="0.25049669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91795"
                           xFract="0.06749421"
                           y3="7.34538"
                           yFract="0.81886103"
                           z3="5.85053"
                           zFract="0.2493917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2274"
                           xFract="0.3185529"
                           y3="5.10373"
                           yFract="0.56896248"
                           z3="5.83574"
                           zFract="0.24865972"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48692"
                           xFract="0.31656661"
                           y3="7.33198"
                           yFract="0.81736721"
                           z3="5.98667"
                           zFract="0.24842023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78288"
                           xFract="0.14559983"
                           y3="5.70374"
                           yFract="0.63585144"
                           z3="7.90383"
                           zFract="0.34933541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11535"
                           xFract="0.14575737"
                           y3="8.02037"
                           yFract="0.89410874"
                           z3="8.07657"
                           zFract="0.34976615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43984"
                           xFract="0.39536173"
                           y3="5.83109"
                           yFract="0.65004838"
                           z3="8.07488"
                           zFract="0.34952097"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68443"
                           xFract="0.39575112"
                           y3="7.99057"
                           yFract="0.89078665"
                           z3="8.13878"
                           zFract="0.34533598"/>
                     <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="6.21773"
                           xFract="0.56750205"
                           y3="0.60384"
                           yFract="0.06731592"
                           z3="5.71345"
                           zFract="0.25043701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52817"
                           xFract="0.56900744"
                           y3="2.85785"
                           yFract="0.31859237"
                           z3="5.83685"
                           zFract="0.24870954"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82015"
                           xFract="0.81900657"
                           y3="0.60487"
                           yFract="0.06743075"
                           z3="5.85055"
                           zFract="0.24939019"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08728"
                           xFract="0.81741105"
                           y3="2.83933"
                           yFract="0.31652776"
                           z3="5.9855"
                           zFract="0.24836491"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.32433"
                           xFract="0.63549263"
                           y3="1.30576"
                           yFract="0.14556578"
                           z3="7.90962"
                           zFract="0.34962014"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76399"
                           xFract="0.65064572"
                           y3="3.53894"
                           yFract="0.3945201"
                           z3="8.07563"
                           zFract="0.34956363"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00035"
                           xFract="0.89413275"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.07706"
                           zFract="0.34979209"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25745"
                           xFract="0.89148994"
                           y3="3.54227"
                           yFract="0.39489133"
                           z3="8.14252"
                           zFract="0.34551699"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                     <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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06072"
                           xFract="0.06844068"
                           y3="0.61395"
                           yFract="0.06844298"
                           z3="5.42706"
                           zFract="0.25179757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36381"
                           xFract="0.06986419"
                           y3="2.85664"
                           yFract="0.31845748"
                           z3="5.5224"
                           zFract="0.24878719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65473"
                           xFract="0.31850807"
                           y3="0.62622"
                           yFract="0.06981084"
                           z3="5.52182"
                           zFract="0.24875993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94575"
                           xFract="0.31914023"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.66399"
                           zFract="0.24800368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22698"
                           xFract="0.1439225"
                           y3="1.28482"
                           yFract="0.1432314"
                           z3="7.5954"
                           zFract="0.34954823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54652"
                           xFract="0.14359816"
                           y3="3.58762"
                           yFract="0.39994694"
                           z3="7.82671"
                           zFract="0.35280092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88191"
                           xFract="0.40094711"
                           y3="1.27785"
                           yFract="0.14245438"
                           z3="7.82228"
                           zFract="0.35259634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0391"
                           xFract="0.38949229"
                           y3="3.49848"
                           yFract="0.39000963"
                           z3="8.03717"
                           zFract="0.35568053"/>
                     <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="3.6186"
                           xFract="0.06715135"
                           y3="5.08974"
                           yFract="0.56740288"
                           z3="5.7072"
                           zFract="0.2501502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91843"
                           xFract="0.06776384"
                           y3="7.34136"
                           yFract="0.81841289"
                           z3="5.85409"
                           zFract="0.24956488"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2330"
                           xFract="0.31906423"
                           y3="5.10427"
                           yFract="0.56902268"
                           z3="5.83592"
                           zFract="0.24865115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48324"
                           xFract="0.31604873"
                           y3="7.3349"
                           yFract="0.81769273"
                           z3="5.97691"
                           zFract="0.24796579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7833"
                           xFract="0.14717975"
                           y3="5.67602"
                           yFract="0.63276122"
                           z3="7.93483"
                           zFract="0.35084214"/>
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                           id="a30"
                           x3="6.1078"
                           xFract="0.14499368"
                           y3="8.02098"
                           yFract="0.89417674"
                           z3="8.07977"
                           zFract="0.3499378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45243"
                           xFract="0.3961245"
                           y3="5.83927"
                           yFract="0.65096029"
                           z3="8.10128"
                           zFract="0.35071573"/>
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                           id="a32"
                           x3="8.68599"
                           xFract="0.39707362"
                           y3="7.96947"
                           yFract="0.88843442"
                           z3="8.16566"
                           zFract="0.3466341"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21671"
                           xFract="0.56755284"
                           y3="0.60115"
                           yFract="0.06701604"
                           z3="5.70605"
                           zFract="0.25009554"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53163"
                           xFract="0.5690698"
                           y3="2.86275"
                           yFract="0.31913862"
                           z3="5.83719"
                           zFract="0.2487074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81696"
                           xFract="0.81857104"
                           y3="0.60716"
                           yFract="0.06768604"
                           z3="5.85452"
                           zFract="0.24958275"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08778"
                           xFract="0.81769927"
                           y3="2.83501"
                           yFract="0.31604617"
                           z3="5.97503"
                           zFract="0.24787703"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.29768"
                           xFract="0.6321202"
                           y3="1.3201"
                           yFract="0.1471644"
                           z3="7.94456"
                           zFract="0.35132049"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.77796"
                           xFract="0.65185452"
                           y3="3.54149"
                           yFract="0.39480438"
                           z3="8.1027"
                           zFract="0.3507954"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99721"
                           xFract="0.89423183"
                           y3="1.29916"
                           yFract="0.14483002"
                           z3="8.08002"
                           zFract="0.34995282"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24095"
                           xFract="0.88942074"
                           y3="3.55081"
                           yFract="0.39584337"
                           z3="8.17077"
                           zFract="0.34688232"/>
                     <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"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.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>
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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"
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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="1.06446"
                           xFract="0.06868059"
                           y3="0.61614"
                           yFract="0.06868713"
                           z3="5.4380"
                           zFract="0.25229894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35803"
                           xFract="0.06878347"
                           y3="2.86604"
                           yFract="0.31950539"
                           z3="5.56326"
                           zFract="0.2507147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65984"
                           xFract="0.31959066"
                           y3="0.61562"
                           yFract="0.06862916"
                           z3="5.56277"
                           zFract="0.25069366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94643"
                           xFract="0.31920208"
                           y3="2.86222"
                           yFract="0.31907953"
                           z3="5.67625"
                           zFract="0.24857966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2424"
                           xFract="0.14511208"
                           y3="1.29024"
                           yFract="0.14383562"
                           z3="7.58284"
                           zFract="0.34890248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49331"
                           xFract="0.13983348"
                           y3="3.56279"
                           yFract="0.39717889"
                           z3="7.8360"
                           zFract="0.35343395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83318"
                           xFract="0.39808695"
                           y3="1.24453"
                           yFract="0.13873988"
                           z3="7.83419"
                           zFract="0.35335415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08184"
                           xFract="0.39304065"
                           y3="3.50898"
                           yFract="0.39118017"
                           z3="8.08138"
                           zFract="0.35762415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62142"
                           xFract="0.06736786"
                           y3="5.09075"
                           yFract="0.56751547"
                           z3="5.71881"
                           zFract="0.25068778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91392"
                           xFract="0.06818639"
                           y3="7.3259"
                           yFract="0.81668941"
                           z3="5.87626"
                           zFract="0.25064902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23794"
                           xFract="0.32005486"
                           y3="5.09503"
                           yFract="0.56799261"
                           z3="5.87445"
                           zFract="0.250469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48581"
                           xFract="0.31605282"
                           y3="7.3393"
                           yFract="0.81818324"
                           z3="5.99267"
                           zFract="0.2486941"/>
                     <atom elementType="Cu"
                           id="a29"
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                           xFract="0.14741265"
                           y3="5.70671"
                           yFract="0.63618253"
                           z3="7.9488"
                           zFract="0.35139173"/>
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                           id="a30"
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                           xFract="0.14499621"
                           y3="8.01895"
                           yFract="0.89395044"
                           z3="8.06481"
                           zFract="0.34923912"/>
                     <atom elementType="Cu"
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                           x3="7.40371"
                           xFract="0.39333027"
                           y3="5.80478"
                           yFract="0.64711535"
                           z3="8.09774"
                           zFract="0.35074701"/>
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                           x3="8.70075"
                           xFract="0.39484089"
                           y3="8.03537"
                           yFract="0.89578094"
                           z3="8.14443"
                           zFract="0.34548047"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22006"
                           xFract="0.56772895"
                           y3="0.60381"
                           yFract="0.06731258"
                           z3="5.71744"
                           zFract="0.25061847"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52553"
                           xFract="0.568042"
                           y3="2.87064"
                           yFract="0.32001819"
                           z3="5.87707"
                           zFract="0.25059215"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80024"
                           xFract="0.81670714"
                           y3="0.61162"
                           yFract="0.06818324"
                           z3="5.87815"
                           zFract="0.25073769"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09323"
                           xFract="0.81821277"
                           y3="2.83525"
                           yFract="0.31607293"
                           z3="5.99043"
                           zFract="0.248587"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35567"
                           xFract="0.63819113"
                           y3="1.31172"
                           yFract="0.1462302"
                           z3="7.94828"
                           zFract="0.35134256"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72246"
                           xFract="0.64799286"
                           y3="3.51442"
                           yFract="0.39178662"
                           z3="8.10076"
                           zFract="0.35090928"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9957"
                           xFract="0.89431687"
                           y3="1.2950"
                           yFract="0.14436626"
                           z3="8.06444"
                           zFract="0.34922954"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.36362"
                           xFract="0.90390742"
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                           yFract="0.39056592"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.11">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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"/>
                     <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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                           x3="1.06556"
                           xFract="0.0687747"
                           y3="0.61636"
                           yFract="0.06871165"
                           z3="5.43348"
                           zFract="0.25208228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38377"
                           xFract="0.07171476"
                           y3="2.85806"
                           yFract="0.31861578"
                           z3="5.53969"
                           zFract="0.24954244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66559"
                           xFract="0.31974943"
                           y3="0.62277"
                           yFract="0.06942624"
                           z3="5.56177"
                           zFract="0.25061798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94585"
                           xFract="0.31920266"
                           y3="2.8612"
                           yFract="0.31896582"
                           z3="5.6967"
                           zFract="0.24954724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23643"
                           xFract="0.14553289"
                           y3="1.27227"
                           yFract="0.14183233"
                           z3="7.56897"
                           zFract="0.34829576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47112"
                           xFract="0.13894183"
                           y3="3.54022"
                           yFract="0.3946628"
                           z3="7.8157"
                           zFract="0.35257854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80143"
                           xFract="0.39601519"
                           y3="1.22657"
                           yFract="0.1367377"
                           z3="7.81476"
                           zFract="0.35255964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11341"
                           xFract="0.39563811"
                           y3="3.51716"
                           yFract="0.39209207"
                           z3="8.07175"
                           zFract="0.35706534"/>
                     <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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                           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"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62641"
                           xFract="0.06787409"
                           y3="5.09032"
                           yFract="0.56746754"
                           z3="5.73248"
                           zFract="0.25131864"/>
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                           xFract="0.06834271"
                           y3="7.32124"
                           yFract="0.81616991"
                           z3="5.88322"
                           zFract="0.25098802"/>
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                           id="a27"
                           x3="6.23782"
                           xFract="0.32041144"
                           y3="5.0884"
                           yFract="0.5672535"
                           z3="5.89523"
                           zFract="0.25146019"/>
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                           xFract="0.31631793"
                           y3="7.33611"
                           yFract="0.81782762"
                           z3="6.00386"
                           zFract="0.24922441"/>
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                           xFract="0.14448917"
                           y3="5.7553"
                           yFract="0.64159933"
                           z3="7.92694"
                           zFract="0.35028662"/>
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                           x3="6.11441"
                           xFract="0.14583199"
                           y3="8.01739"
                           yFract="0.89377653"
                           z3="8.05569"
                           zFract="0.34878936"/>
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                           xFract="0.39398878"
                           y3="5.79414"
                           yFract="0.64592921"
                           z3="8.09736"
                           zFract="0.35074484"/>
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                           xFract="0.39411991"
                           y3="8.04428"
                           yFract="0.89677422"
                           z3="8.13063"
                           zFract="0.34482167"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22141"
                           xFract="0.56760734"
                           y3="0.60835"
                           yFract="0.0678187"
                           z3="5.7321"
                           zFract="0.2512982"/>
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                           x3="7.51986"
                           xFract="0.56736397"
                           y3="2.87298"
                           yFract="0.32027906"
                           z3="5.89695"
                           zFract="0.25154194"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79701"
                           xFract="0.81634938"
                           y3="0.61244"
                           yFract="0.06827465"
                           z3="5.88285"
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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="1.06477"
                           xFract="0.06872444"
                           y3="0.61589"
                           yFract="0.06865926"
                           z3="5.42527"
                           zFract="0.25169825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38235"
                           xFract="0.07159582"
                           y3="2.85773"
                           yFract="0.31857899"
                           z3="5.53403"
                           zFract="0.24928022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66699"
                           xFract="0.31977037"
                           y3="0.62483"
                           yFract="0.06965588"
                           z3="5.54708"
                           zFract="0.24991787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9484"
                           xFract="0.31943194"
                           y3="2.86151"
                           yFract="0.31900038"
                           z3="5.69967"
                           zFract="0.2496794"/>
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                           x3="2.22761"
                           xFract="0.1446953"
                           y3="1.2720"
                           yFract="0.14180223"
                           z3="7.56869"
                           zFract="0.34830846"/>
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                           x3="3.47314"
                           xFract="0.13940864"
                           y3="3.53533"
                           yFract="0.39411766"
                           z3="7.80646"
                           zFract="0.35214521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80386"
                           xFract="0.3959069"
                           y3="1.23275"
                           yFract="0.13742665"
                           z3="7.80825"
                           zFract="0.35223537"/>
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                           id="a16"
                           x3="6.10989"
                           xFract="0.39532784"
                           y3="3.51662"
                           yFract="0.39203187"
                           z3="8.0669"
                           zFract="0.35684773"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"/>
                     <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="3.62649"
                           xFract="0.06791348"
                           y3="5.08975"
                           yFract="0.56740399"
                           z3="5.73069"
                           zFract="0.25123496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91418"
                           xFract="0.06819876"
                           y3="7.32613"
                           yFract="0.81671505"
                           z3="5.87628"
                           zFract="0.25064883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23813"
                           xFract="0.32045084"
                           y3="5.08823"
                           yFract="0.56723454"
                           z3="5.8917"
                           zFract="0.25129314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48611"
                           xFract="0.31638002"
                           y3="7.33393"
                           yFract="0.81758459"
                           z3="5.9998"
                           zFract="0.24903838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7959"
                           xFract="0.14392969"
                           y3="5.75648"
                           yFract="0.64173088"
                           z3="7.9230"
                           zFract="0.35011362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11627"
                           xFract="0.14604733"
                           y3="8.01675"
                           yFract="0.89370519"
                           z3="8.05798"
                           zFract="0.34889303"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41228"
                           xFract="0.39484893"
                           y3="5.79235"
                           yFract="0.64572966"
                           z3="8.10413"
                           zFract="0.35104432"/>
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                           id="a32"
                           x3="8.6954"
                           xFract="0.39440703"
                           y3="8.03387"
                           yFract="0.89561372"
                           z3="8.12734"
                           zFract="0.34469262"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="6.22117"
                           xFract="0.56761745"
                           y3="0.60775"
                           yFract="0.06775181"
                           z3="5.73064"
                           zFract="0.25123106"/>
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                           id="a42"
                           x3="7.52062"
                           xFract="0.56742855"
                           y3="2.87314"
                           yFract="0.32029689"
                           z3="5.89319"
                           zFract="0.2513622"/>
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                           id="a43"
                           x3="8.80324"
                           xFract="0.81708987"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.8742"
                           zFract="0.25054559"/>
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                           id="a44"
                           x3="10.08846"
                           xFract="0.81765839"
                           y3="2.83693"
                           yFract="0.31626021"
                           z3="5.99741"
                           zFract="0.24892707"/>
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                           id="a45"
                           x3="7.39426"
                           xFract="0.64394497"
                           y3="1.27528"
                           yFract="0.14216788"
                           z3="7.91939"
                           zFract="0.34992991"/>
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                           id="a46"
                           x3="8.7254"
                           xFract="0.64770231"
                           y3="3.52477"
                           yFract="0.39294043"
                           z3="8.10959"
                           zFract="0.35129985"/>
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                           id="a47"
                           x3="10.00713"
                           xFract="0.895098"
                           y3="1.30083"
                           yFract="0.14501619"
                           z3="8.05813"
                           zFract="0.34888931"/>
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                           xFract="0.89833948"
                           y3="3.51496"
                           yFract="0.39184682"
                           z3="8.11907"
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                           xFract="0.66843401"
                           y3="5.99601"
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                           z3="1.90692"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
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                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
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                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           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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                           y3="5.10013"
                           yFract="0.56856115"
                           z3="6.00297"
                           zFract="0.24908473"/>
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                           xFract="0.57123804"
                           y3="7.32768"
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                           z3="6.15484"
                           zFract="0.24876154"/>
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                           y3="5.12043"
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                           z3="6.14886"
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                           z3="6.34788"
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                           zFract="0.35319912"/>
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                           yFract="0.89270075"
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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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="1.06367"
                           xFract="0.06865476"
                           y3="0.61523"
                           yFract="0.06858568"
                           z3="5.41396"
                           zFract="0.25116926"/>
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                           x3="2.38039"
                           xFract="0.0714319"
                           y3="2.85727"
                           yFract="0.31852771"
                           z3="5.52625"
                           zFract="0.24891982"/>
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                           x3="3.66891"
                           xFract="0.31979881"
                           y3="0.62766"
                           yFract="0.06997137"
                           z3="5.52687"
                           zFract="0.24895471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9519"
                           xFract="0.31974583"
                           y3="2.86195"
                           yFract="0.31904943"
                           z3="5.70375"
                           zFract="0.24986094"/>
                     <atom elementType="Cu"
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                           x3="2.21548"
                           xFract="0.14354275"
                           y3="1.27164"
                           yFract="0.14176209"
                           z3="7.56831"
                           zFract="0.34832614"/>
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                           x3="3.47592"
                           xFract="0.14005109"
                           y3="3.5286"
                           yFract="0.3933674"
                           z3="7.79373"
                           zFract="0.35154822"/>
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                           x3="4.80719"
                           xFract="0.39575678"
                           y3="1.24125"
                           yFract="0.13837422"
                           z3="7.79928"
                           zFract="0.35178863"/>
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                           x3="6.10503"
                           xFract="0.39489969"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.06023"
                           zFract="0.35654852"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08897"
                           yFract="0.56731704"
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                           y3="7.33285"
                           yFract="0.81746419"
                           z3="5.86674"
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                           xFract="0.32050421"
                           y3="5.0880"
                           yFract="0.5672089"
                           z3="5.88684"
                           zFract="0.25106316"/>
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                           y3="7.33092"
                           yFract="0.81724904"
                           z3="5.99423"
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                           xFract="0.14316003"
                           y3="5.75812"
                           yFract="0.64191371"
                           z3="7.91759"
                           zFract="0.34987606"/>
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                           y3="8.01587"
                           yFract="0.89360708"
                           z3="8.06114"
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                           xFract="0.39603256"
                           y3="5.78987"
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                           y3="8.01954"
                           yFract="0.89401621"
                           z3="8.12281"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
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                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06399"
                           xFract="0.06874844"
                           y3="0.6141"
                           yFract="0.06845971"
                           z3="5.40883"
                           zFract="0.25092835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37572"
                           xFract="0.07100991"
                           y3="2.85674"
                           yFract="0.31846863"
                           z3="5.52379"
                           zFract="0.2488182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66758"
                           xFract="0.31972245"
                           y3="0.62672"
                           yFract="0.06986658"
                           z3="5.51893"
                           zFract="0.24858575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95472"
                           xFract="0.31997788"
                           y3="2.86268"
                           yFract="0.31913081"
                           z3="5.70236"
                           zFract="0.24978604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21087"
                           xFract="0.14316432"
                           y3="1.27043"
                           yFract="0.1416272"
                           z3="7.56269"
                           zFract="0.34807649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4761"
                           xFract="0.14038058"
                           y3="3.52298"
                           yFract="0.39274089"
                           z3="7.78142"
                           zFract="0.35097667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79967"
                           xFract="0.39498932"
                           y3="1.24198"
                           yFract="0.1384556"
                           z3="7.78596"
                           zFract="0.35118108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09877"
                           xFract="0.39415464"
                           y3="3.51839"
                           yFract="0.39222919"
                           z3="8.05258"
                           zFract="0.35620168"/>
                     <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="3.6271"
                           xFract="0.06797133"
                           y3="5.08977"
                           yFract="0.56740622"
                           z3="5.72383"
                           zFract="0.25090972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91692"
                           xFract="0.06790664"
                           y3="7.33616"
                           yFract="0.81783319"
                           z3="5.8610"
                           zFract="0.24990372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23945"
                           xFract="0.32048404"
                           y3="5.08993"
                           yFract="0.56742406"
                           z3="5.88309"
                           zFract="0.25088053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48474"
                           xFract="0.31651858"
                           y3="7.32905"
                           yFract="0.81704057"
                           z3="5.99056"
                           zFract="0.24861482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78641"
                           xFract="0.1429818"
                           y3="5.75703"
                           yFract="0.64179219"
                           z3="7.91135"
                           zFract="0.34959079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12147"
                           xFract="0.14666104"
                           y3="8.01475"
                           yFract="0.89348223"
                           z3="8.05855"
                           zFract="0.34890824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4192"
                           xFract="0.39601319"
                           y3="5.78343"
                           yFract="0.64473526"
                           z3="8.11714"
                           zFract="0.35165267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69036"
                           xFract="0.39438075"
                           y3="8.02557"
                           yFract="0.89468844"
                           z3="8.10995"
                           zFract="0.3439011"/>
                     <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="6.22262"
                           xFract="0.56791921"
                           y3="0.60484"
                           yFract="0.0674274"
                           z3="5.72512"
                           zFract="0.25097147"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52479"
                           xFract="0.5678894"
                           y3="2.8721"
                           yFract="0.32018095"
                           z3="5.88347"
                           zFract="0.25089361"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81543"
                           xFract="0.81853865"
                           y3="0.60508"
                           yFract="0.06745416"
                           z3="5.85747"
                           zFract="0.24972973"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08745"
                           xFract="0.81753354"
                           y3="2.83742"
                           yFract="0.31631484"
                           z3="5.99006"
                           zFract="0.24858261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37979"
                           xFract="0.64302769"
                           y3="1.26661"
                           yFract="0.14120135"
                           z3="7.91473"
                           zFract="0.34976643"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71568"
                           xFract="0.64657059"
                           y3="3.52823"
                           yFract="0.39332615"
                           z3="8.1194"
                           zFract="0.35178465"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01231"
                           xFract="0.89565259"
                           y3="1.29986"
                           yFract="0.14490805"
                           z3="8.05982"
                           zFract="0.34895566"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30137"
                           xFract="0.89719258"
                           y3="3.51603"
                           yFract="0.3919661"
                           z3="8.10778"
                           zFract="0.34379611"/>
                     <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="8.81554"
                           xFract="0.56894859"
                           y3="5.09987"
                           yFract="0.56853217"
                           z3="6.00879"
                           zFract="0.2493573"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12441"
                           xFract="0.57171881"
                           y3="7.32837"
                           yFract="0.81696476"
                           z3="6.15066"
                           zFract="0.24854781"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40541"
                           xFract="0.81825707"
                           y3="5.1186"
                           yFract="0.57062018"
                           z3="6.14698"
                           zFract="0.24836852"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70778"
                           xFract="0.82001802"
                           y3="7.35396"
                           yFract="0.81981753"
                           z3="6.34524"
                           zFract="0.25022509"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97906"
                           xFract="0.6444532"
                           y3="5.76556"
                           yFract="0.64274312"
                           z3="8.32226"
                           zFract="0.35396733"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26986"
                           xFract="0.64462762"
                           y3="8.00935"
                           yFract="0.89288024"
                           z3="8.36158"
                           zFract="0.34834926"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5772"
                           xFract="0.89552789"
                           y3="5.76688"
                           yFract="0.64289027"
                           z3="8.36045"
                           zFract="0.34826881"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87191"
                           xFract="0.89559992"
                           y3="8.01932"
                           yFract="0.89399169"
                           z3="8.57643"
                           zFract="0.35095445"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.08162"
                           xFract="0.19972545"
                           y3="1.76762"
                           yFract="0.19705381"
                           z3="9.62794"
                           zFract="0.44210926"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.08946"
                           xFract="0.10200136"
                           y3="7.02253"
                           yFract="0.7828698"
                           z3="9.87778"
                           zFract="0.43931918"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.63541"
                           xFract="0.78457828"
                           y3="0.90327"
                           yFract="0.1006963"
                           z3="9.87972"
                           zFract="0.43939861"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.3335"
                           xFract="0.47360346"
                           y3="4.23701"
                           yFract="0.47234076"
                           z3="10.00471"
                           zFract="0.4434808"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.47721"
                           xFract="0.7411729"
                           y3="6.63171"
                           yFract="0.73930129"
                           z3="10.26094"
                           zFract="0.4396058"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.02778"
                           xFract="0.47696517"
                           y3="1.90357"
                           yFract="0.21220948"
                           z3="8.69667"
                           zFract="0.38947203"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.66744"
                           xFract="0.21469999"
                           y3="4.25844"
                           yFract="0.47472977"
                           z3="8.69593"
                           zFract="0.38942952"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06129"
                           xFract="0.74411267"
                           y3="4.11404"
                           yFract="0.4586321"
                           z3="9.00621"
                           zFract="0.38873624"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.60669"
                           xFract="0.46369431"
                           y3="6.63173"
                           yFract="0.73930352"
                           z3="8.99194"
                           zFract="0.38805586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61275"
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                           z3="5.40267"
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                           y3="2.8561"
                           yFract="0.31839728"
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                           y3="0.62559"
                           yFract="0.06974061"
                           z3="5.50941"
                           zFract="0.24814339"/>
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                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.7007"
                           zFract="0.24969649"/>
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                           y3="1.26897"
                           yFract="0.14146444"
                           z3="7.55596"
                           zFract="0.34777759"/>
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                           y3="3.51623"
                           yFract="0.3919884"
                           z3="7.76663"
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                           y3="1.24285"
                           yFract="0.13855259"
                           z3="7.76998"
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                           y3="3.52143"
                           yFract="0.39256809"
                           z3="8.04341"
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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"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" 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 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06494"
                           xFract="0.06897632"
                           y3="0.61165"
                           yFract="0.06818658"
                           z3="5.40574"
                           zFract="0.25078401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36915"
                           xFract="0.07048922"
                           y3="2.85468"
                           yFract="0.31823898"
                           z3="5.51939"
                           zFract="0.24863314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66264"
                           xFract="0.31935043"
                           y3="0.62482"
                           yFract="0.06965477"
                           z3="5.51202"
                           zFract="0.24827738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95826"
                           xFract="0.32028065"
                           y3="2.86339"
                           yFract="0.31920997"
                           z3="5.69213"
                           zFract="0.2492923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20732"
                           xFract="0.14293944"
                           y3="1.2683"
                           yFract="0.14138975"
                           z3="7.54546"
                           zFract="0.3472779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47514"
                           xFract="0.14067095"
                           y3="3.51608"
                           yFract="0.39197168"
                           z3="7.7606"
                           zFract="0.35000931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7882"
                           xFract="0.39385226"
                           y3="1.24249"
                           yFract="0.13851246"
                           z3="7.76304"
                           zFract="0.35013265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08679"
                           xFract="0.39308933"
                           y3="3.51672"
                           yFract="0.39204302"
                           z3="8.03695"
                           zFract="0.35550208"/>
                     <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="3.62892"
                           xFract="0.06799621"
                           y3="5.09249"
                           yFract="0.56770945"
                           z3="5.71379"
                           zFract="0.25042655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91696"
                           xFract="0.06785275"
                           y3="7.3372"
                           yFract="0.81794913"
                           z3="5.85686"
                           zFract="0.24970667"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24215"
                           xFract="0.32053068"
                           y3="5.09379"
                           yFract="0.56785437"
                           z3="5.87754"
                           zFract="0.25060461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48485"
                           xFract="0.31674523"
                           y3="7.32516"
                           yFract="0.81660691"
                           z3="5.98647"
                           zFract="0.24842816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78496"
                           xFract="0.14287551"
                           y3="5.75642"
                           yFract="0.64172419"
                           z3="7.89962"
                           zFract="0.34904293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12508"
                           xFract="0.14721769"
                           y3="8.01101"
                           yFract="0.89306529"
                           z3="8.0469"
                           zFract="0.34835478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40898"
                           xFract="0.39531848"
                           y3="5.77815"
                           yFract="0.64414664"
                           z3="8.12191"
                           zFract="0.35191588"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68931"
                           xFract="0.39411876"
                           y3="8.02846"
                           yFract="0.89501061"
                           z3="8.0928"
                           zFract="0.34309068"/>
                     <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="6.22758"
                           xFract="0.56858914"
                           y3="0.60141"
                           yFract="0.06704503"
                           z3="5.71706"
                           zFract="0.25058286"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53085"
                           xFract="0.56863234"
                           y3="2.86927"
                           yFract="0.31986547"
                           z3="5.87805"
                           zFract="0.25062529"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81617"
                           xFract="0.81865294"
                           y3="0.60431"
                           yFract="0.06736832"
                           z3="5.85678"
                           zFract="0.24969635"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08433"
                           xFract="0.81724472"
                           y3="2.83719"
                           yFract="0.3162892"
                           z3="5.98768"
                           zFract="0.24847978"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37951"
                           xFract="0.64324051"
                           y3="1.26229"
                           yFract="0.14071976"
                           z3="7.90329"
                           zFract="0.34923506"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7141"
                           xFract="0.64659834"
                           y3="3.52498"
                           yFract="0.39296384"
                           z3="8.12622"
                           zFract="0.3521162"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00872"
                           xFract="0.89532667"
                           y3="1.29948"
                           yFract="0.14486569"
                           z3="8.04837"
                           zFract="0.34842679"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2983"
                           xFract="0.89655431"
                           y3="3.52218"
                           yFract="0.3926517"
                           z3="8.09562"
                           zFract="0.34322136"/>
                     <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="8.81869"
                           xFract="0.56927086"
                           y3="5.09955"
                           yFract="0.5684965"
                           z3="6.01178"
                           zFract="0.24948972"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12904"
                           xFract="0.57220802"
                           y3="7.32762"
                           yFract="0.81688115"
                           z3="6.14642"
                           zFract="0.24833579"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40643"
                           xFract="0.81822517"
                           y3="5.12095"
                           yFract="0.57088216"
                           z3="6.14866"
                           zFract="0.24844086"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71108"
                           xFract="0.82034868"
                           y3="7.35375"
                           yFract="0.81979412"
                           z3="6.35053"
                           zFract="0.25046534"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98357"
                           xFract="0.64469202"
                           y3="5.76911"
                           yFract="0.64313887"
                           z3="8.32998"
                           zFract="0.35431238"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26837"
                           xFract="0.64427257"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.35492"
                           zFract="0.3480332"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57509"
                           xFract="0.89574152"
                           y3="5.75936"
                           yFract="0.64205194"
                           z3="8.35407"
                           zFract="0.34798664"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87802"
                           xFract="0.89603561"
                           y3="8.02211"
                           yFract="0.89430272"
                           z3="8.57502"
                           zFract="0.35086568"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.05308"
                           xFract="0.1978668"
                           y3="1.75141"
                           yFract="0.19524673"
                           z3="9.61658"
                           zFract="0.44168306"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.11635"
                           xFract="0.10483112"
                           y3="7.01838"
                           yFract="0.78240716"
                           z3="9.87683"
                           zFract="0.43920373"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.64386"
                           xFract="0.78394518"
                           y3="0.92938"
                           yFract="0.10360704"
                           z3="9.87566"
                           zFract="0.4391392"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.31493"
                           xFract="0.47256974"
                           y3="4.2233"
                           yFract="0.47081238"
                           z3="9.99853"
                           zFract="0.4432659"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.51683"
                           xFract="0.74384714"
                           y3="6.65252"
                           yFract="0.74162118"
                           z3="10.26122"
                           zFract="0.43946993"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.02096"
                           xFract="0.47637145"
                           y3="1.90239"
                           yFract="0.21207794"
                           z3="8.69072"
                           zFract="0.38921313"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.65693"
                           xFract="0.2138623"
                           y3="4.25523"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.06243"
                           xFract="0.06894082"
                           y3="0.60792"
                           yFract="0.06777076"
                           z3="5.40503"
                           zFract="0.250764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3668"
                           xFract="0.0701982"
                           y3="2.85583"
                           yFract="0.31836718"
                           z3="5.51463"
                           zFract="0.24841356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65925"
                           xFract="0.31926263"
                           y3="0.6205"
                           yFract="0.06917318"
                           z3="5.51657"
                           zFract="0.2485089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95721"
                           xFract="0.32024745"
                           y3="2.86216"
                           yFract="0.31907285"
                           z3="5.67085"
                           zFract="0.24829404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21169"
                           xFract="0.143318"
                           y3="1.26909"
                           yFract="0.14147782"
                           z3="7.52483"
                           zFract="0.34629127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46934"
                           xFract="0.13999645"
                           y3="3.51813"
                           yFract="0.39220021"
                           z3="7.74653"
                           zFract="0.34935923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78712"
                           xFract="0.39385226"
                           y3="1.24061"
                           yFract="0.13830288"
                           z3="7.74942"
                           zFract="0.34949673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07845"
                           xFract="0.39292176"
                           y3="3.50522"
                           yFract="0.39076101"
                           z3="8.02348"
                           zFract="0.35491025"/>
                     <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="3.63057"
                           xFract="0.06810074"
                           y3="5.09348"
                           yFract="0.56781981"
                           z3="5.70304"
                           zFract="0.24991327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91518"
                           xFract="0.06802943"
                           y3="7.33092"
                           yFract="0.81724904"
                           z3="5.86097"
                           zFract="0.24991608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24736"
                           xFract="0.32107095"
                           y3="5.09313"
                           yFract="0.5677808"
                           z3="5.87557"
                           zFract="0.2504978"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48869"
                           xFract="0.31730357"
                           y3="7.32179"
                           yFract="0.81623123"
                           z3="5.98493"
                           zFract="0.2483501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78707"
                           xFract="0.14323829"
                           y3="5.75356"
                           yFract="0.64140536"
                           z3="7.89596"
                           zFract="0.34886905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12173"
                           xFract="0.14714264"
                           y3="8.00653"
                           yFract="0.89256586"
                           z3="8.02968"
                           zFract="0.34756001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40561"
                           xFract="0.39465843"
                           y3="5.78417"
                           yFract="0.64481775"
                           z3="8.12926"
                           zFract="0.3522621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69262"
                           xFract="0.39534721"
                           y3="8.0121"
                           yFract="0.8931868"
                           z3="8.09611"
                           zFract="0.34326452"/>
                     <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="6.23034"
                           xFract="0.56888426"
                           y3="0.6009"
                           yFract="0.06698817"
                           z3="5.70604"
                           zFract="0.25005616"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53296"
                           xFract="0.56876355"
                           y3="2.87058"
                           yFract="0.3200115"
                           z3="5.87906"
                           zFract="0.25066464"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80881"
                           xFract="0.81790928"
                           y3="0.60489"
                           yFract="0.06743298"
                           z3="5.8638"
                           zFract="0.25004761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08311"
                           xFract="0.8171068"
                           y3="2.83755"
                           yFract="0.31632933"
                           z3="5.98759"
                           zFract="0.24847846"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38046"
                           xFract="0.64292308"
                           y3="1.26966"
                           yFract="0.14154136"
                           z3="7.89605"
                           zFract="0.34887865"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71914"
                           xFract="0.64723879"
                           y3="3.52222"
                           yFract="0.39265616"
                           z3="8.13373"
                           zFract="0.35246036"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00215"
                           xFract="0.89466326"
                           y3="1.29999"
                           yFract="0.14492254"
                           z3="8.0290"
                           zFract="0.34753161"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29363"
                           xFract="0.89572583"
                           y3="3.52897"
                           yFract="0.39340865"
                           z3="8.09582"
                           zFract="0.34323292"/>
                     <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="8.82123"
                           xFract="0.56955137"
                           y3="5.09892"
                           yFract="0.56842626"
                           z3="6.01435"
                           zFract="0.24960462"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1309"
                           xFract="0.57246"
                           y3="7.32632"
                           yFract="0.81673623"
                           z3="6.14345"
                           zFract="0.24819256"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40269"
                           xFract="0.81752157"
                           y3="5.12711"
                           yFract="0.57156888"
                           z3="6.14636"
                           zFract="0.24833292"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71724"
                           xFract="0.82099022"
                           y3="7.35292"
                           yFract="0.81970159"
                           z3="6.35656"
                           zFract="0.25073327"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99047"
                           xFract="0.64553004"
                           y3="5.76603"
                           yFract="0.64279551"
                           z3="8.33102"
                           zFract="0.35434665"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26599"
                           xFract="0.64392423"
                           y3="8.01528"
                           yFract="0.89354131"
                           z3="8.34589"
                           zFract="0.34761074"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57157"
                           xFract="0.89547456"
                           y3="5.75804"
                           yFract="0.64190479"
                           z3="8.34549"
                           zFract="0.34759446"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87907"
                           xFract="0.89621652"
                           y3="8.02068"
                           yFract="0.8941433"
                           z3="8.56667"
                           zFract="0.35047134"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.03085"
                           xFract="0.19644596"
                           y3="1.7383"
                           yFract="0.19378523"
                           z3="9.59709"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.05858"
                           xFract="0.06866862"
                           y3="0.60612"
                           yFract="0.0675701"
                           z3="5.39467"
                           zFract="0.25028965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36416"
                           xFract="0.0697442"
                           y3="2.85941"
                           yFract="0.31876628"
                           z3="5.51102"
                           zFract="0.24824499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66161"
                           xFract="0.31980285"
                           y3="0.61488"
                           yFract="0.06854666"
                           z3="5.51596"
                           zFract="0.24848272"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95443"
                           xFract="0.3200698"
                           y3="2.86052"
                           yFract="0.31889002"
                           z3="5.66691"
                           zFract="0.24811903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20872"
                           xFract="0.14313197"
                           y3="1.26727"
                           yFract="0.14127493"
                           z3="7.51678"
                           zFract="0.34592333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46398"
                           xFract="0.13936505"
                           y3="3.52017"
                           yFract="0.39242763"
                           z3="7.73869"
                           zFract="0.34900164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78449"
                           xFract="0.39394843"
                           y3="1.2343"
                           yFract="0.13759944"
                           z3="7.74158"
                           zFract="0.34914521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07464"
                           xFract="0.39247517"
                           y3="3.50663"
                           yFract="0.39091819"
                           z3="8.01868"
                           zFract="0.35469257"/>
                     <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="3.63052"
                           xFract="0.06821918"
                           y3="5.09126"
                           yFract="0.56757233"
                           z3="5.7021"
                           zFract="0.2498728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9166"
                           xFract="0.06829386"
                           y3="7.32863"
                           yFract="0.81699375"
                           z3="5.85751"
                           zFract="0.24975267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24943"
                           xFract="0.32146929"
                           y3="5.08956"
                           yFract="0.56738281"
                           z3="5.8777"
                           zFract="0.25059822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49118"
                           xFract="0.31755703"
                           y3="7.32156"
                           yFract="0.81620559"
                           z3="5.98375"
                           zFract="0.24828766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78621"
                           xFract="0.14348723"
                           y3="5.74758"
                           yFract="0.64073871"
                           z3="7.89861"
                           zFract="0.34900647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12036"
                           xFract="0.14686028"
                           y3="8.00923"
                           yFract="0.89286686"
                           z3="8.02454"
                           zFract="0.3473171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41054"
                           xFract="0.3952155"
                           y3="5.78272"
                           yFract="0.64465611"
                           z3="8.13684"
                           zFract="0.35260769"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69615"
                           xFract="0.39548464"
                           y3="8.01577"
                           yFract="0.89359594"
                           z3="8.09766"
                           zFract="0.34332129"/>
                     <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="6.22801"
                           xFract="0.56859017"
                           y3="0.60214"
                           yFract="0.06712641"
                           z3="5.70298"
                           zFract="0.24991653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5311"
                           xFract="0.56836774"
                           y3="2.87447"
                           yFract="0.32044516"
                           z3="5.87977"
                           zFract="0.25069699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80751"
                           xFract="0.81782693"
                           y3="0.60411"
                           yFract="0.06734602"
                           z3="5.85844"
                           zFract="0.24979994"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08545"
                           xFract="0.81724581"
                           y3="2.83912"
                           yFract="0.31650435"
                           z3="5.98574"
                           zFract="0.24838186"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37677"
                           xFract="0.64239313"
                           y3="1.27278"
                           yFract="0.14188918"
                           z3="7.90028"
                           zFract="0.34908352"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71726"
                           xFract="0.64684827"
                           y3="3.52598"
                           yFract="0.39307532"
                           z3="8.13846"
                           zFract="0.35268252"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00342"
                           xFract="0.8948099"
                           y3="1.29956"
                           yFract="0.14487461"
                           z3="8.02495"
                           zFract="0.34733771"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29183"
                           xFract="0.89561736"
                           y3="3.52779"
                           yFract="0.3932771"
                           z3="8.10029"
                           zFract="0.34345085"/>
                     <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="8.81985"
                           xFract="0.56947017"
                           y3="5.09798"
                           yFract="0.56832147"
                           z3="6.01601"
                           zFract="0.24968844"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1302"
                           xFract="0.57228072"
                           y3="7.32833"
                           yFract="0.8169603"
                           z3="6.14375"
                           zFract="0.24820536"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40324"
                           xFract="0.81760028"
                           y3="5.12665"
                           yFract="0.5715176"
                           z3="6.14336"
                           zFract="0.24819065"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71668"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 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>
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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="1.05683"
                           xFract="0.06849502"
                           y3="0.6062"
                           yFract="0.06757902"
                           z3="5.38585"
                           zFract="0.2498787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36048"
                           xFract="0.06942124"
                           y3="2.85882"
                           yFract="0.3187005"
                           z3="5.50897"
                           zFract="0.24815994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66064"
                           xFract="0.3198257"
                           y3="0.61278"
                           yFract="0.06831255"
                           z3="5.51002"
                           zFract="0.24820896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95097"
                           xFract="0.31983863"
                           y3="2.85866"
                           yFract="0.31868267"
                           z3="5.67036"
                           zFract="0.24829479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20285"
                           xFract="0.14266229"
                           y3="1.26551"
                           yFract="0.14107872"
                           z3="7.50849"
                           zFract="0.34555234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45986"
                           xFract="0.13910395"
                           y3="3.5177"
                           yFract="0.39215227"
                           z3="7.73298"
                           zFract="0.34874843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78122"
                           xFract="0.39377672"
                           y3="1.2317"
                           yFract="0.13730959"
                           z3="7.73673"
                           zFract="0.34893031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06955"
                           xFract="0.39198537"
                           y3="3.50659"
                           yFract="0.39091373"
                           z3="8.01458"
                           zFract="0.35451401"/>
                     <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="3.63119"
                           xFract="0.06829727"
                           y3="5.09102"
                           yFract="0.56754557"
                           z3="5.70391"
                           zFract="0.24995661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91707"
                           xFract="0.06848589"
                           y3="7.32599"
                           yFract="0.81669944"
                           z3="5.85457"
                           zFract="0.2496171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24899"
                           xFract="0.32143787"
                           y3="5.08936"
                           yFract="0.56736052"
                           z3="5.88112"
                           zFract="0.25076107"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49159"
                           xFract="0.31763498"
                           y3="7.32087"
                           yFract="0.81612867"
                           z3="5.98547"
                           zFract="0.24836873"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78575"
                           xFract="0.14339335"
                           y3="5.74847"
                           yFract="0.64083793"
                           z3="7.89866"
                           zFract="0.34900867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12215"
                           xFract="0.14689615"
                           y3="8.0117"
                           yFract="0.89314221"
                           z3="8.01918"
                           zFract="0.34705509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41263"
                           xFract="0.39535367"
                           y3="5.78387"
                           yFract="0.64478431"
                           z3="8.14035"
                           zFract="0.35276524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69459"
                           xFract="0.39525554"
                           y3="8.01718"
                           yFract="0.89375312"
                           z3="8.10163"
                           zFract="0.34351062"/>
                     <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="6.22825"
                           xFract="0.56852841"
                           y3="0.60367"
                           yFract="0.06729697"
                           z3="5.70496"
                           zFract="0.25000664"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53059"
                           xFract="0.56831677"
                           y3="2.8745"
                           yFract="0.32044851"
                           z3="5.88089"
                           zFract="0.25075122"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81767517"
                           y3="0.60411"
                           yFract="0.06734602"
                           z3="5.85397"
                           zFract="0.24959371"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08537"
                           xFract="0.81717033"
                           y3="2.84034"
                           yFract="0.31664036"
                           z3="5.98608"
                           zFract="0.24839608"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37525"
                           xFract="0.64231006"
                           y3="1.27163"
                           yFract="0.14176098"
                           z3="7.90171"
                           zFract="0.34915726"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71751"
                           xFract="0.64672194"
                           y3="3.52869"
                           yFract="0.39337743"
                           z3="8.13952"
                           zFract="0.35272725"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00556"
                           xFract="0.89501399"
                           y3="1.29961"
                           yFract="0.14488018"
                           z3="8.02046"
                           zFract="0.34711975"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28796"
                           xFract="0.89518774"
                           y3="3.52879"
                           yFract="0.39338858"
                           z3="8.10404"
                           zFract="0.34363715"/>
                     <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"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <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="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.24">
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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="1.05473"
                           xFract="0.06831979"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.37933"
                           zFract="0.24957818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35584"
                           xFract="0.06908211"
                           y3="2.85685"
                           yFract="0.31848089"
                           z3="5.50807"
                           zFract="0.24813419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65679"
                           xFract="0.3195074"
                           y3="0.61181"
                           yFract="0.06820442"
                           z3="5.50518"
                           zFract="0.24799348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9484"
                           xFract="0.31965073"
                           y3="2.85757"
                           yFract="0.31856115"
                           z3="5.67289"
                           zFract="0.24842332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20143"
                           xFract="0.1424545"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.50335"
                           zFract="0.34531196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45762"
                           xFract="0.13908733"
                           y3="3.5141"
                           yFract="0.39175095"
                           z3="7.73252"
                           zFract="0.34873921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7767"
                           xFract="0.39331092"
                           y3="1.23222"
                           yFract="0.13736756"
                           z3="7.73588"
                           zFract="0.3489024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0648"
                           xFract="0.39176777"
                           y3="3.50224"
                           yFract="0.3904288"
                           z3="8.01386"
                           zFract="0.35450104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63186"
                           xFract="0.06832483"
                           y3="5.09169"
                           yFract="0.56762026"
                           z3="5.70402"
                           zFract="0.24995875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91416"
                           xFract="0.06824513"
                           y3="7.32526"
                           yFract="0.81661806"
                           z3="5.8538"
                           zFract="0.24959041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2477"
                           xFract="0.32125653"
                           y3="5.09038"
                           yFract="0.56747423"
                           z3="5.88291"
                           zFract="0.25084749"/>
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                           id="a28"
                           x3="7.4918"
                           xFract="0.31772136"
                           y3="7.31968"
                           yFract="0.815996"
                           z3="5.98763"
                           zFract="0.24847195"/>
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                           x3="4.78583"
                           xFract="0.14322949"
                           y3="5.75156"
                           yFract="0.6411824"
                           z3="7.90049"
                           zFract="0.34908956"/>
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                           x3="6.12067"
                           xFract="0.14678029"
                           y3="8.01121"
                           yFract="0.89308759"
                           z3="8.01292"
                           zFract="0.34676503"/>
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                           id="a31"
                           x3="7.40981"
                           xFract="0.3949628"
                           y3="5.7860"
                           yFract="0.64502176"
                           z3="8.14297"
                           zFract="0.35289335"/>
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                           xFract="0.39524306"
                           y3="8.0122"
                           yFract="0.89319795"
                           z3="8.1082"
                           zFract="0.34383734"/>
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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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22928"
                           xFract="0.56855967"
                           y3="0.6049"
                           yFract="0.06743409"
                           z3="5.70696"
                           zFract="0.25009591"/>
                     <atom elementType="Cu"
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                           x3="7.53053"
                           xFract="0.56841315"
                           y3="2.87266"
                           yFract="0.32024338"
                           z3="5.88221"
                           zFract="0.2508167"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80423"
                           xFract="0.81755097"
                           y3="0.60337"
                           yFract="0.06726353"
                           z3="5.85385"
                           zFract="0.24959422"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08216"
                           xFract="0.81680173"
                           y3="2.84139"
                           yFract="0.31675741"
                           z3="5.98719"
                           zFract="0.24845593"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37683"
                           xFract="0.64249167"
                           y3="1.27111"
                           yFract="0.14170301"
                           z3="7.90238"
                           zFract="0.34918515"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71664"
                           xFract="0.64660952"
                           y3="3.5292"
                           yFract="0.39343429"
                           z3="8.14058"
                           zFract="0.35277889"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0027"
                           xFract="0.89476696"
                           y3="1.29908"
                           yFract="0.1448211"
                           z3="8.01365"
                           zFract="0.3468078"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28552"
                           xFract="0.89478861"
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                           yFract="0.39371633"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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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                  <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"
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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="1.05317"
                           xFract="0.06823174"
                           y3="0.60457"
                           yFract="0.0673973"
                           z3="5.38086"
                           zFract="0.24965671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3544"
                           xFract="0.06890848"
                           y3="2.85747"
                           yFract="0.31855001"
                           z3="5.50867"
                           zFract="0.24816559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65554"
                           xFract="0.31949597"
                           y3="0.60984"
                           yFract="0.0679848"
                           z3="5.50952"
                           zFract="0.24820501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94842"
                           xFract="0.31962212"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="5.67065"
                           zFract="0.24831672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20079"
                           xFract="0.14242651"
                           y3="1.26617"
                           yFract="0.1411523"
                           z3="7.50064"
                           zFract="0.34518705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45663"
                           xFract="0.13889446"
                           y3="3.51585"
                           yFract="0.39194603"
                           z3="7.73458"
                           zFract="0.34883627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7753"
                           xFract="0.39326167"
                           y3="1.23067"
                           yFract="0.13719477"
                           z3="7.7368"
                           zFract="0.34895241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06465"
                           xFract="0.39183434"
                           y3="3.50078"
                           yFract="0.39026604"
                           z3="8.01741"
                           zFract="0.35467129"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63134"
                           xFract="0.06832455"
                           y3="5.09079"
                           yFract="0.56751993"
                           z3="5.7031"
                           zFract="0.24991837"/>
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                           id="a26"
                           x3="4.91149"
                           xFract="0.06791485"
                           y3="7.32656"
                           yFract="0.81676299"
                           z3="5.85383"
                           zFract="0.24959736"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24683"
                           xFract="0.32119187"
                           y3="5.09003"
                           yFract="0.56743521"
                           z3="5.88203"
                           zFract="0.25080909"/>
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                           id="a28"
                           x3="7.49154"
                           xFract="0.31772122"
                           y3="7.31923"
                           yFract="0.81594584"
                           z3="5.98714"
                           zFract="0.24845035"/>
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                           id="a29"
                           x3="4.78414"
                           xFract="0.1432155"
                           y3="5.74887"
                           yFract="0.64088252"
                           z3="7.90227"
                           zFract="0.34918285"/>
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                           id="a30"
                           x3="6.11764"
                           xFract="0.14647185"
                           y3="8.01149"
                           yFract="0.8931188"
                           z3="8.00971"
                           zFract="0.34662195"/>
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                           x3="7.40772"
                           xFract="0.39483796"
                           y3="5.78461"
                           yFract="0.6448668"
                           z3="8.14529"
                           zFract="0.35301109"/>
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                           id="a32"
                           x3="8.69141"
                           xFract="0.39526024"
                           y3="8.01156"
                           yFract="0.89312661"
                           z3="8.10817"
                           zFract="0.34383754"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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="6.22726"
                           xFract="0.56836385"
                           y3="0.60491"
                           yFract="0.06743521"
                           z3="5.70613"
                           zFract="0.25006259"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52926"
                           xFract="0.56829205"
                           y3="2.87263"
                           yFract="0.32024004"
                           z3="5.88219"
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                           yFract="0.06716431"
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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="1.05289"
                           xFract="0.06821634"
                           y3="0.60436"
                           yFract="0.06737389"
                           z3="5.38129"
                           zFract="0.24967814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35418"
                           xFract="0.06887778"
                           y3="2.85764"
                           yFract="0.31856896"
                           z3="5.50881"
                           zFract="0.24817255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65537"
                           xFract="0.31950175"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.51051"
                           zFract="0.24825284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94846"
                           xFract="0.31961877"
                           y3="2.85825"
                           yFract="0.31863696"
                           z3="5.67016"
                           zFract="0.24829329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2006"
                           xFract="0.14241925"
                           y3="1.26597"
                           yFract="0.14113"
                           z3="7.50009"
                           zFract="0.345162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45643"
                           xFract="0.13885069"
                           y3="3.51629"
                           yFract="0.39199509"
                           z3="7.73495"
                           zFract="0.34885356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77511"
                           xFract="0.39326385"
                           y3="1.2303"
                           yFract="0.13715352"
                           z3="7.73697"
                           zFract="0.34896159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06469"
                           xFract="0.39184821"
                           y3="3.5006"
                           yFract="0.39024597"
                           z3="8.01813"
                           zFract="0.35470542"/>
                     <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="3.63122"
                           xFract="0.06832461"
                           y3="5.09058"
                           yFract="0.56749652"
                           z3="5.70293"
                           zFract="0.24991105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91101"
                           xFract="0.06785401"
                           y3="7.32682"
                           yFract="0.81679197"
                           z3="5.85383"
                           zFract="0.24959831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24667"
                           xFract="0.3211814"
                           y3="5.08994"
                           yFract="0.56742517"
                           z3="5.88183"
                           zFract="0.25080027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49147"
                           xFract="0.31771834"
                           y3="7.31916"
                           yFract="0.81593804"
                           z3="5.98699"
                           zFract="0.2484436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78377"
                           xFract="0.14321472"
                           y3="5.74824"
                           yFract="0.64081229"
                           z3="7.90257"
                           zFract="0.34919912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11708"
                           xFract="0.14641161"
                           y3="8.0116"
                           yFract="0.89313106"
                           z3="8.00914"
                           zFract="0.34659651"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40739"
                           xFract="0.39482438"
                           y3="5.78428"
                           yFract="0.64483002"
                           z3="8.14573"
                           zFract="0.35303334"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69142"
                           xFract="0.39526065"
                           y3="8.01157"
                           yFract="0.89312772"
                           z3="8.10803"
                           zFract="0.34383089"/>
                     <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="6.22681"
                           xFract="0.56832146"
                           y3="0.60489"
                           yFract="0.06743298"
                           z3="5.70593"
                           zFract="0.25005449"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52898"
                           xFract="0.56826277"
                           y3="2.87267"
                           yFract="0.3202445"
                           z3="5.88216"
                           zFract="0.2508188"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80349"
                           xFract="0.81753774"
                           y3="0.60232"
                           yFract="0.06714648"
                           z3="5.85478"
                           zFract="0.24964196"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07964"
                           xFract="0.81653093"
                           y3="2.84188"
                           yFract="0.31681204"
                           z3="5.9868"
                           zFract="0.24844399"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37649"
                           xFract="0.64235163"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90323"
                           zFract="0.34922299"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71422"
                           xFract="0.64632117"
                           y3="3.53018"
                           yFract="0.39354354"
                           z3="8.14403"
                           zFract="0.3529469"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99966"
                           xFract="0.89443256"
                           y3="1.29981"
                           yFract="0.14490248"
                           z3="8.01039"
                           zFract="0.34666164"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28398"
                           xFract="0.89460532"
                           y3="3.53235"
                           yFract="0.39378545"
                           z3="8.1066"
                           zFract="0.3437634"/>
                     <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="8.81551"
                           xFract="0.5690723"
                           y3="5.09759"
                           yFract="0.56827799"
                           z3="6.01206"
                           zFract="0.24951537"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12721"
                           xFract="0.57198781"
                           y3="7.3284"
                           yFract="0.81696811"
                           z3="6.14704"
                           zFract="0.248369"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40242"
                           xFract="0.81772093"
                           y3="5.12305"
                           yFract="0.57111627"
                           z3="6.14578"
                           zFract="0.24831313"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71178"
                           xFract="0.82052574"
                           y3="7.35178"
                           yFract="0.8195745"
                           z3="6.3417"
                           zFract="0.25005028"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98874"
                           xFract="0.64508016"
                           y3="5.77112"
                           yFract="0.64336294"
                           z3="8.31308"
                           zFract="0.35349728"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26742"
                           xFract="0.64406913"
                           y3="8.01516"
                           yFract="0.89352793"
                           z3="8.3399"
                           zFract="0.34732439"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57057"
                           xFract="0.89517632"
                           y3="5.76167"
                           yFract="0.64230946"
                           z3="8.33874"
                           zFract="0.34727302"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87232"
                           xFract="0.89561512"
                           y3="8.01976"
                           yFract="0.89404074"
                           z3="8.55909"
                           zFract="0.35013496"/>
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                           x3="3.01573"
                           xFract="0.19597563"
                           y3="1.72045"
                           yFract="0.19179531"
                           z3="9.57833"
                           zFract="0.44003907"/>
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                           x3="5.15485"
                           xFract="0.10772474"
                           y3="7.03329"
                           yFract="0.78406932"
                           z3="9.85984"
                           zFract="0.43826667"/>
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                           xFract="0.78510199"
                           y3="0.95654"
                           yFract="0.10663483"
                           z3="9.86227"
                           zFract="0.43838295"/>
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                           xFract="0.46924663"
                           y3="4.19722"
                           yFract="0.46790498"
                           z3="9.98083"
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                           xFract="0.75244914"
                           y3="6.73291"
                           yFract="0.75058304"
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                           xFract="0.46666541"
                           y3="6.63346"
                           yFract="0.73949638"
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.05218"
                           xFract="0.06812993"
                           y3="0.60468"
                           yFract="0.06740957"
                           z3="5.3818"
                           zFract="0.24970371"/>
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                           x3="2.35462"
                           xFract="0.06887755"
                           y3="2.85841"
                           yFract="0.3186548"
                           z3="5.50925"
                           zFract="0.24819074"/>
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                           id="a11"
                           x3="3.65559"
                           xFract="0.31952302"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.51173"
                           zFract="0.24830973"/>
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                           id="a12"
                           x3="4.94781"
                           xFract="0.31956149"
                           y3="2.85815"
                           yFract="0.31862581"
                           z3="5.66959"
                           zFract="0.24826846"/>
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                           x3="2.19882"
                           xFract="0.1422494"
                           y3="1.26593"
                           yFract="0.14112554"
                           z3="7.50171"
                           zFract="0.34524359"/>
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                           xFract="0.13860017"
                           y3="3.51591"
                           yFract="0.39195272"
                           z3="7.73432"
                           zFract="0.3488326"/>
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                           x3="4.77587"
                           xFract="0.39334397"
                           y3="1.23018"
                           yFract="0.13714014"
                           z3="7.73859"
                           zFract="0.34903598"/>
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                           xFract="0.3917812"
                           y3="3.50118"
                           yFract="0.39031063"
                           z3="8.01969"
                           zFract="0.35477905"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.08975"
                           yFract="0.56740399"
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                           xFract="0.06791335"
                           y3="7.32556"
                           yFract="0.81665151"
                           z3="5.85309"
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                           xFract="0.32108459"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8819"
                           zFract="0.2508064"/>
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                           y3="7.31832"
                           yFract="0.81584439"
                           z3="5.98621"
                           zFract="0.24841258"/>
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                           y3="5.74877"
                           yFract="0.64087137"
                           z3="7.9017"
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                           y3="8.01082"
                           yFract="0.89304411"
                           z3="8.00999"
                           zFract="0.34664248"/>
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                           xFract="0.39487557"
                           y3="5.78536"
                           yFract="0.64495041"
                           z3="8.14617"
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                           x3="8.69011"
                           xFract="0.39526451"
                           y3="8.00922"
                           yFract="0.89286574"
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                           zFract="0.34384284"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.05195"
                           xFract="0.06810159"
                           y3="0.60479"
                           yFract="0.06742183"
                           z3="5.38198"
                           zFract="0.24971267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35477"
                           xFract="0.06887761"
                           y3="2.85867"
                           yFract="0.31868378"
                           z3="5.5094"
                           zFract="0.24819694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65566"
                           xFract="0.31952978"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.51215"
                           zFract="0.24832933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94759"
                           xFract="0.31954244"
                           y3="2.85811"
                           yFract="0.31862135"
                           z3="5.6694"
                           zFract="0.2482602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19821"
                           xFract="0.14219099"
                           y3="1.26592"
                           yFract="0.14112443"
                           z3="7.50227"
                           zFract="0.34527177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45266"
                           xFract="0.13851459"
                           y3="3.51578"
                           yFract="0.39193823"
                           z3="7.7341"
                           zFract="0.34882522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77612"
                           xFract="0.39336981"
                           y3="1.23015"
                           yFract="0.1371368"
                           z3="7.73915"
                           zFract="0.34906171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06421"
                           xFract="0.39175849"
                           y3="3.50138"
                           yFract="0.39033292"
                           z3="8.02022"
                           zFract="0.35480405"/>
                     <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="3.62992"
                           xFract="0.06826114"
                           y3="5.08946"
                           yFract="0.56737166"
                           z3="5.70295"
                           zFract="0.24991762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91086"
                           xFract="0.06793336"
                           y3="7.32513"
                           yFract="0.81660357"
                           z3="5.85284"
                           zFract="0.24955489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24534"
                           xFract="0.32105117"
                           y3="5.08997"
                           yFract="0.56742852"
                           z3="5.88192"
                           zFract="0.2508083"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48944"
                           xFract="0.31758486"
                           y3="7.31803"
                           yFract="0.81581206"
                           z3="5.98595"
                           zFract="0.24840231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78202"
                           xFract="0.14300613"
                           y3="5.74895"
                           yFract="0.64089144"
                           z3="7.9014"
                           zFract="0.34914782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11494"
                           xFract="0.1462625"
                           y3="8.01056"
                           yFract="0.89301513"
                           z3="8.01028"
                           zFract="0.34665817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40893"
                           xFract="0.39489328"
                           y3="5.78572"
                           yFract="0.64499055"
                           z3="8.14632"
                           zFract="0.3530543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68966"
                           xFract="0.39526544"
                           y3="8.00842"
                           yFract="0.89277656"
                           z3="8.10815"
                           zFract="0.34384689"/>
                     <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="6.22447"
                           xFract="0.56808916"
                           y3="0.6050"
                           yFract="0.06744524"
                           z3="5.70489"
                           zFract="0.25001203"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5269"
                           xFract="0.56803394"
                           y3="2.87317"
                           yFract="0.32030024"
                           z3="5.88214"
                           zFract="0.25082302"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80111"
                           xFract="0.81726992"
                           y3="0.6030"
                           yFract="0.06722228"
                           z3="5.85307"
                           zFract="0.24956707"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07895"
                           xFract="0.81644868"
                           y3="2.84216"
                           yFract="0.31684325"
                           z3="5.98615"
                           zFract="0.24841487"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3751"
                           xFract="0.64222893"
                           y3="1.27283"
                           yFract="0.14189475"
                           z3="7.90253"
                           zFract="0.34919435"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71376"
                           xFract="0.64623784"
                           y3="3.53088"
                           yFract="0.39362158"
                           z3="8.1464"
                           zFract="0.35305881"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99851"
                           xFract="0.89419701"
                           y3="1.30205"
                           yFract="0.14515219"
                           z3="8.01158"
                           zFract="0.34671733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28059"
                           xFract="0.89432538"
                           y3="3.53149"
                           yFract="0.39368958"
                           z3="8.10719"
                           zFract="0.34380243"/>
                     <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="8.81263"
                           xFract="0.56882778"
                           y3="5.09698"
                           yFract="0.56820999"
                           z3="6.01197"
                           zFract="0.24952046"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1268"
                           xFract="0.57195873"
                           y3="7.32821"
                           yFract="0.81694693"
                           z3="6.14523"
                           zFract="0.24828516"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40138"
                           xFract="0.81754709"
                           y3="5.12437"
                           yFract="0.57126342"
                           z3="6.1430"
                           zFract="0.24818285"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.7100"
                           xFract="0.8204031"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="6.3434"
                           zFract="0.25013706"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98525"
                           xFract="0.64474114"
                           y3="5.77115"
                           yFract="0.64336629"
                           z3="8.30973"
                           zFract="0.35334935"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26431"
                           xFract="0.64380071"
                           y3="8.01458"
                           yFract="0.89346327"
                           z3="8.34087"
                           zFract="0.34738007"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56923"
                           xFract="0.895074"
                           y3="5.76118"
                           yFract="0.64225483"
                           z3="8.34031"
                           zFract="0.34735173"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87027"
                           xFract="0.89551081"
                           y3="8.01807"
                           yFract="0.89385234"
                           z3="8.56061"
                           zFract="0.35021536"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.01687"
                           xFract="0.19631295"
                           y3="1.71636"
                           yFract="0.19133936"
                           z3="9.58025"
                           zFract="0.44013314"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.15873"
                           xFract="0.10814644"
                           y3="7.03245"
                           yFract="0.78397568"
                           z3="9.86086"
                           zFract="0.43830497"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6725"
                           xFract="0.78491278"
                           y3="0.96181"
                           yFract="0.10722233"
                           z3="9.86318"
                           zFract="0.43841397"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.26628"
                           xFract="0.46932303"
                           y3="4.19708"
                           yFract="0.46788938"
                           z3="9.9831"
                           zFract="0.44272255"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.66883"
                           xFract="0.75348849"
                           y3="6.74349"
                           yFract="0.75176249"
                           z3="10.26843"
                           zFract="0.43921935"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99015"
                           xFract="0.47462711"
                           y3="1.88017"
                           yFract="0.20960086"
                           z3="8.66978"
                           zFract="0.38835183"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.6208"
                           xFract="0.21092346"
                           y3="4.24526"
                           yFract="0.47326047"
                           z3="8.67108"
                           zFract="0.38841444"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06092"
                           xFract="0.74059899"
                           y3="4.17667"
                           yFract="0.46561407"
                           z3="9.03827"
                           zFract="0.39014432"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.64222"
                           xFract="0.46713713"
                           y3="6.63158"
                           yFract="0.7392868"
                           z3="9.03901"
                           zFract="0.39017292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           z3="5.50979"
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                           y3="0.61016"
                           yFract="0.06802048"
                           z3="5.51146"
                           zFract="0.2482979"/>
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                           yFract="0.31858345"
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                           y3="1.23067"
                           yFract="0.13719477"
                           z3="7.74041"
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                           y3="3.50318"
                           yFract="0.39053359"
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                           yFract="0.91843362"
                           z3="1.74864"
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                     <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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.05188"
                           xFract="0.06803485"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.38226"
                           zFract="0.24972427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3538"
                           xFract="0.06883605"
                           y3="2.85773"
                           yFract="0.31857899"
                           z3="5.50993"
                           zFract="0.2482263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65458"
                           xFract="0.31937096"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.51122"
                           zFract="0.24828696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94614"
                           xFract="0.31942727"
                           y3="2.85766"
                           yFract="0.31857119"
                           z3="5.67193"
                           zFract="0.24838442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19714"
                           xFract="0.14210478"
                           y3="1.26561"
                           yFract="0.14108987"
                           z3="7.50706"
                           zFract="0.34550122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4543"
                           xFract="0.13868478"
                           y3="3.51557"
                           yFract="0.39191482"
                           z3="7.73602"
                           zFract="0.34891136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77429"
                           xFract="0.39315404"
                           y3="1.23085"
                           yFract="0.13721483"
                           z3="7.74086"
                           zFract="0.34914645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06176"
                           xFract="0.39138728"
                           y3="3.5038"
                           yFract="0.3906027"
                           z3="8.02107"
                           zFract="0.35484715"/>
                     <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="3.62834"
                           xFract="0.06806509"
                           y3="5.09024"
                           yFract="0.56745862"
                           z3="5.70372"
                           zFract="0.24995718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91036"
                           xFract="0.06793334"
                           y3="7.32426"
                           yFract="0.81650658"
                           z3="5.85268"
                           zFract="0.24955024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24361"
                           xFract="0.3209056"
                           y3="5.08958"
                           yFract="0.56738504"
                           z3="5.88319"
                           zFract="0.25087383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48778"
                           xFract="0.31737498"
                           y3="7.31892"
                           yFract="0.81591128"
                           z3="5.98594"
                           zFract="0.24840514"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78185"
                           xFract="0.14295027"
                           y3="5.74966"
                           yFract="0.64097059"
                           z3="7.90047"
                           zFract="0.34910327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11406"
                           xFract="0.14618132"
                           y3="8.01049"
                           yFract="0.89300732"
                           z3="8.01181"
                           zFract="0.34673297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40727"
                           xFract="0.39472948"
                           y3="5.78578"
                           yFract="0.64499724"
                           z3="8.14554"
                           zFract="0.35302222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68763"
                           xFract="0.39495982"
                           y3="8.01039"
                           yFract="0.89299617"
                           z3="8.10607"
                           zFract="0.34375139"/>
                     <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="6.22399"
                           xFract="0.56806941"
                           y3="0.60452"
                           yFract="0.06739173"
                           z3="5.70536"
                           zFract="0.25003637"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52557"
                           xFract="0.56789316"
                           y3="2.87339"
                           yFract="0.32032476"
                           z3="5.88304"
                           zFract="0.25086893"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79946"
                           xFract="0.81711542"
                           y3="0.60291"
                           yFract="0.06721225"
                           z3="5.85271"
                           zFract="0.24955501"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07897"
                           xFract="0.8164445"
                           y3="2.84227"
                           yFract="0.31685551"
                           z3="5.98593"
                           zFract="0.24840425"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3752"
                           xFract="0.64235132"
                           y3="1.2708"
                           yFract="0.14166845"
                           z3="7.90113"
                           zFract="0.34913144"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71223"
                           xFract="0.64612992"
                           y3="3.53016"
                           yFract="0.39354131"
                           z3="8.14677"
                           zFract="0.35308187"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99688"
                           xFract="0.89404833"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.01334"
                           zFract="0.34680528"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27922"
                           xFract="0.89414131"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="8.10621"
                           zFract="0.34375863"/>
                     <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="8.81056"
                           xFract="0.56868544"
                           y3="5.09594"
                           yFract="0.56809405"
                           z3="6.01214"
                           zFract="0.24953618"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12576"
                           xFract="0.57188929"
                           y3="7.32765"
                           yFract="0.8168845"
                           z3="6.14413"
                           zFract="0.24823723"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40037"
                           xFract="0.81747778"
                           y3="5.12386"
                           yFract="0.57120657"
                           z3="6.14437"
                           zFract="0.24825121"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70872"
                           xFract="0.82025494"
                           y3="7.35133"
                           yFract="0.81952434"
                           z3="6.34291"
                           zFract="0.25011691"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9855"
                           xFract="0.64474642"
                           y3="5.77149"
                           yFract="0.64340419"
                           z3="8.30339"
                           zFract="0.35304913"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26131"
                           xFract="0.64354126"
                           y3="8.01403"
                           yFract="0.89340196"
                           z3="8.34137"
                           zFract="0.34741322"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5658"
                           xFract="0.8948424"
                           y3="5.75938"
                           yFract="0.64205417"
                           z3="8.34056"
                           zFract="0.34737642"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86655"
                           xFract="0.89516899"
                           y3="8.01775"
                           yFract="0.89381666"
                           z3="8.56308"
                           zFract="0.35034309"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.0188"
                           xFract="0.19673163"
                           y3="1.71218"
                           yFract="0.19087338"
                           z3="9.58124"
                           zFract="0.44018123"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16144"
                           xFract="0.10845394"
                           y3="7.03163"
                           yFract="0.78388427"
                           z3="9.86175"
                           zFract="0.43834048"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.67437"
                           xFract="0.78484754"
                           y3="0.96624"
                           yFract="0.10771618"
                           z3="9.86284"
                           zFract="0.43838514"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.26817"
                           xFract="0.46943076"
                           y3="4.19843"
                           yFract="0.46803987"
                           z3="9.98611"
                           zFract="0.44285676"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.68121"
                           xFract="0.75421485"
                           y3="6.75196"
                           yFract="0.75270673"
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                     <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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.05139"
                           xFract="0.06794528"
                           y3="0.60663"
                           yFract="0.06762695"
                           z3="5.38399"
                           zFract="0.24980599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35295"
                           xFract="0.06881663"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="5.51126"
                           zFract="0.24829335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65324"
                           xFract="0.31918313"
                           y3="0.61147"
                           yFract="0.06816652"
                           z3="5.51042"
                           zFract="0.24825136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94496"
                           xFract="0.31933208"
                           y3="2.85732"
                           yFract="0.31853328"
                           z3="5.67398"
                           zFract="0.24848505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1952"
                           xFract="0.14190448"
                           y3="1.26584"
                           yFract="0.14111551"
                           z3="7.5085"
                           zFract="0.34557433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45478"
                           xFract="0.13873895"
                           y3="3.51543"
                           yFract="0.39189921"
                           z3="7.73734"
                           zFract="0.34897245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77412"
                           xFract="0.39306208"
                           y3="1.23221"
                           yFract="0.13736645"
                           z3="7.74312"
                           zFract="0.34925123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06142"
                           xFract="0.39137885"
                           y3="3.50336"
                           yFract="0.39055365"
                           z3="8.02317"
                           zFract="0.35494788"/>
                     <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="3.62684"
                           xFract="0.06788956"
                           y3="5.09079"
                           yFract="0.56751993"
                           z3="5.70438"
                           zFract="0.24999171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90895"
                           xFract="0.06774318"
                           y3="7.32523"
                           yFract="0.81661472"
                           z3="5.85361"
                           zFract="0.24959654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24228"
                           xFract="0.32079813"
                           y3="5.0892"
                           yFract="0.56734268"
                           z3="5.88349"
                           zFract="0.25089244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48664"
                           xFract="0.31720425"
                           y3="7.32001"
                           yFract="0.81603279"
                           z3="5.98598"
                           zFract="0.24840849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78086"
                           xFract="0.14281959"
                           y3="5.75029"
                           yFract="0.64104082"
                           z3="7.90119"
                           zFract="0.34913903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11306"
                           xFract="0.14603746"
                           y3="8.01134"
                           yFract="0.89310208"
                           z3="8.01205"
                           zFract="0.34674575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40639"
                           xFract="0.39465941"
                           y3="5.78551"
                           yFract="0.64496714"
                           z3="8.14619"
                           zFract="0.35305586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68612"
                           xFract="0.3948344"
                           y3="8.01002"
                           yFract="0.89295493"
                           z3="8.10604"
                           zFract="0.34375495"/>
                     <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="6.22325"
                           xFract="0.56801176"
                           y3="0.60427"
                           yFract="0.06736386"
                           z3="5.70638"
                           zFract="0.25008702"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56782718"
                           y3="2.87329"
                           yFract="0.32031361"
                           z3="5.88397"
                           zFract="0.25091508"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7997"
                           xFract="0.81717027"
                           y3="0.60234"
                           yFract="0.06714871"
                           z3="5.85362"
                           zFract="0.24959817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07819"
                           xFract="0.81640187"
                           y3="2.84168"
                           yFract="0.31678974"
                           z3="5.98615"
                           zFract="0.24841786"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37289"
                           xFract="0.64214468"
                           y3="1.2705"
                           yFract="0.14163501"
                           z3="7.90114"
                           zFract="0.34913908"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71064"
                           xFract="0.64597789"
                           y3="3.53013"
                           yFract="0.39353797"
                           z3="8.14739"
                           zFract="0.35311574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99712"
                           xFract="0.89413428"
                           y3="1.30076"
                           yFract="0.14500838"
                           z3="8.01239"
                           zFract="0.34676168"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27944"
                           xFract="0.89414425"
                           y3="3.53275"
                           yFract="0.39383004"
                           z3="8.10596"
                           zFract="0.34374565"/>
                     <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="8.80895"
                           xFract="0.56858256"
                           y3="5.09499"
                           yFract="0.56798815"
                           z3="6.01148"
                           zFract="0.24951129"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12415"
                           xFract="0.57173644"
                           y3="7.3276"
                           yFract="0.81687892"
                           z3="6.14367"
                           zFract="0.24822027"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81745179"
                           y3="5.12304"
                           yFract="0.57111515"
                           z3="6.14518"
                           zFract="0.24829291"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70781"
                           xFract="0.8201442"
                           y3="7.35174"
                           yFract="0.81957004"
                           z3="6.34258"
                           zFract="0.25010329"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98456"
                           xFract="0.64463834"
                           y3="5.7718"
                           yFract="0.64343875"
                           z3="8.29761"
                           zFract="0.3527788"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25863"
                           xFract="0.64332829"
                           y3="8.0132"
                           yFract="0.89330943"
                           z3="8.34183"
                           zFract="0.34744403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5629"
                           xFract="0.89460872"
                           y3="5.75854"
                           yFract="0.64196053"
                           z3="8.34119"
                           zFract="0.3474159"/>
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                  <formula concise="H4Cl5Cu64">
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a57" 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 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"/>
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                     <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"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.05113"
                           xFract="0.06795514"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.38408"
                           zFract="0.24981203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35315"
                           xFract="0.06881209"
                           y3="2.85703"
                           yFract="0.31850095"
                           z3="5.51163"
                           zFract="0.2483095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65305"
                           xFract="0.31916476"
                           y3="0.61147"
                           yFract="0.06816652"
                           z3="5.51181"
                           zFract="0.24831744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94502"
                           xFract="0.31932123"
                           y3="2.85762"
                           yFract="0.31856673"
                           z3="5.67352"
                           zFract="0.24846269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19608"
                           xFract="0.14193623"
                           y3="1.2668"
                           yFract="0.14122253"
                           z3="7.50776"
                           zFract="0.3455353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45294"
                           xFract="0.13854832"
                           y3="3.51566"
                           yFract="0.39192485"
                           z3="7.73732"
                           zFract="0.34897643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7734"
                           xFract="0.39300803"
                           y3="1.23193"
                           yFract="0.13733523"
                           z3="7.74409"
                           zFract="0.34929951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06238"
                           xFract="0.39151885"
                           y3="3.50251"
                           yFract="0.3904589"
                           z3="8.02523"
                           zFract="0.35504366"/>
                     <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="3.62667"
                           xFract="0.06788867"
                           y3="5.09051"
                           yFract="0.56748872"
                           z3="5.70454"
                           zFract="0.25000021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90786"
                           xFract="0.06757062"
                           y3="7.32644"
                           yFract="0.81674961"
                           z3="5.8547"
                           zFract="0.24964906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24178"
                           xFract="0.3207237"
                           y3="5.08967"
                           yFract="0.56739508"
                           z3="5.88282"
                           zFract="0.25086151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48635"
                           xFract="0.31719176"
                           y3="7.31973"
                           yFract="0.81600158"
                           z3="5.98594"
                           zFract="0.24840791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77958"
                           xFract="0.14272529"
                           y3="5.74976"
                           yFract="0.64098174"
                           z3="7.90317"
                           zFract="0.34923696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11196"
                           xFract="0.14593168"
                           y3="8.01133"
                           yFract="0.89310096"
                           z3="8.01145"
                           zFract="0.34672065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40629"
                           xFract="0.39463642"
                           y3="5.78575"
                           yFract="0.64499389"
                           z3="8.14709"
                           zFract="0.35309818"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68618"
                           xFract="0.39484964"
                           y3="8.00985"
                           yFract="0.89293597"
                           z3="8.1073"
                           zFract="0.34381447"/>
                     <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="6.22232"
                           xFract="0.56791021"
                           y3="0.60448"
                           yFract="0.06738727"
                           z3="5.70677"
                           zFract="0.25010774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5249"
                           xFract="0.56786949"
                           y3="2.87265"
                           yFract="0.32024227"
                           z3="5.88367"
                           zFract="0.2509018"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80018"
                           xFract="0.81724277"
                           y3="0.60187"
                           yFract="0.06709631"
                           z3="5.8545"
                           zFract="0.24963906"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07717"
                           xFract="0.81631882"
                           y3="2.8414"
                           yFract="0.31675853"
                           z3="5.98634"
                           zFract="0.24843023"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3724"
                           xFract="0.64206456"
                           y3="1.27109"
                           yFract="0.14170078"
                           z3="7.90308"
                           zFract="0.34923098"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71158"
                           xFract="0.64604988"
                           y3="3.53047"
                           yFract="0.39357587"
                           z3="8.14841"
                           zFract="0.35316055"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99644"
                           xFract="0.89409964"
                           y3="1.3002"
                           yFract="0.14494595"
                           z3="8.01163"
                           zFract="0.34672875"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2793"
                           xFract="0.89416848"
                           y3="3.53207"
                           yFract="0.39375424"
                           z3="8.10762"
                           zFract="0.34382546"/>
                     <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="8.8083"
                           xFract="0.56852195"
                           y3="5.09495"
                           yFract="0.56798369"
                           z3="6.01008"
                           zFract="0.24944723"/>
                     <atom elementType="Cu"
                           id="a58"
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                           xFract="0.57161542"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="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 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.0514"
                           xFract="0.06799456"
                           y3="0.60576"
                           yFract="0.06752997"
                           z3="5.38351"
                           zFract="0.24978478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3530"
                           xFract="0.06876538"
                           y3="2.85761"
                           yFract="0.31856561"
                           z3="5.51142"
                           zFract="0.24829906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65313"
                           xFract="0.3191836"
                           y3="0.61127"
                           yFract="0.06814422"
                           z3="5.51286"
                           zFract="0.24836705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94541"
                           xFract="0.31933449"
                           y3="2.85806"
                           yFract="0.31861578"
                           z3="5.67323"
                           zFract="0.24844716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19653"
                           xFract="0.14196196"
                           y3="1.26712"
                           yFract="0.1412582"
                           z3="7.50738"
                           zFract="0.34551555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45263"
                           xFract="0.13846504"
                           y3="3.51662"
                           yFract="0.39203187"
                           z3="7.73783"
                           zFract="0.34899977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77287"
                           xFract="0.39296347"
                           y3="1.23181"
                           yFract="0.13732186"
                           z3="7.74482"
                           zFract="0.34933566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06199"
                           xFract="0.39145505"
                           y3="3.50298"
                           yFract="0.39051129"
                           z3="8.02591"
                           zFract="0.35507606"/>
                     <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="3.6268"
                           xFract="0.06789124"
                           y3="5.09069"
                           yFract="0.56750878"
                           z3="5.70482"
                           zFract="0.25001274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90703"
                           xFract="0.06748428"
                           y3="7.32655"
                           yFract="0.81676187"
                           z3="5.85539"
                           zFract="0.2496838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24113"
                           xFract="0.32063533"
                           y3="5.09013"
                           yFract="0.56744636"
                           z3="5.88298"
                           zFract="0.25087016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48631"
                           xFract="0.31720844"
                           y3="7.31936"
                           yFract="0.81596033"
                           z3="5.98623"
                           zFract="0.24842232"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7788"
                           xFract="0.14267821"
                           y3="5.74925"
                           yFract="0.64092488"
                           z3="7.90437"
                           zFract="0.34929664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11132"
                           xFract="0.14587037"
                           y3="8.01132"
                           yFract="0.89309985"
                           z3="8.01111"
                           zFract="0.34670648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40549"
                           xFract="0.39454409"
                           y3="5.78602"
                           yFract="0.64502399"
                           z3="8.14705"
                           zFract="0.35309815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68577"
                           xFract="0.3947306"
                           y3="8.01128"
                           yFract="0.89309539"
                           z3="8.1074"
                           zFract="0.34381798"/>
                     <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="6.22224"
                           xFract="0.5678847"
                           y3="0.6048"
                           yFract="0.06742295"
                           z3="5.70718"
                           zFract="0.25012677"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52481"
                           xFract="0.56788689"
                           y3="2.87218"
                           yFract="0.32018987"
                           z3="5.88386"
                           zFract="0.2509118"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79955"
                           xFract="0.81719631"
                           y3="0.60161"
                           yFract="0.06706732"
                           z3="5.85496"
                           zFract="0.249663"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07707"
                           xFract="0.81630193"
                           y3="2.84153"
                           yFract="0.31677302"
                           z3="5.98667"
                           zFract="0.24844586"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37285"
                           xFract="0.64209972"
                           y3="1.27124"
                           yFract="0.1417175"
                           z3="7.90423"
                           zFract="0.34928365"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71233"
                           xFract="0.64614348"
                           y3="3.53009"
                           yFract="0.39353351"
                           z3="8.14862"
                           zFract="0.35316892"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99583"
                           xFract="0.89406122"
                           y3="1.29983"
                           yFract="0.14490471"
                           z3="8.01141"
                           zFract="0.34672075"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27938"
                           xFract="0.89420898"
                           y3="3.53148"
                           yFract="0.39368846"
                           z3="8.10808"
                           zFract="0.3438479"/>
                     <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"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.39">
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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"
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                           x3="1.05176"
                           xFract="0.06803658"
                           y3="0.60563"
                           yFract="0.06751547"
                           z3="5.38272"
                           zFract="0.24974671"/>
                     <atom elementType="Cu"
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                           x3="2.35287"
                           xFract="0.0687145"
                           y3="2.8583"
                           yFract="0.31864253"
                           z3="5.51106"
                           zFract="0.24828131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65337"
                           xFract="0.31920846"
                           y3="0.61124"
                           yFract="0.06814087"
                           z3="5.51369"
                           zFract="0.24840554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94586"
                           xFract="0.31934634"
                           y3="2.85863"
                           yFract="0.31867932"
                           z3="5.67308"
                           zFract="0.24843783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19657"
                           xFract="0.14194139"
                           y3="1.26756"
                           yFract="0.14130726"
                           z3="7.50691"
                           zFract="0.34549254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45243"
                           xFract="0.13838296"
                           y3="3.51775"
                           yFract="0.39215785"
                           z3="7.73833"
                           zFract="0.34902203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77252"
                           xFract="0.39291464"
                           y3="1.23208"
                           yFract="0.13735195"
                           z3="7.74583"
                           zFract="0.34938384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06126"
                           xFract="0.39135061"
                           y3="3.50359"
                           yFract="0.39057929"
                           z3="8.02642"
                           zFract="0.3551012"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="3.62693"
                           xFract="0.06788049"
                           y3="5.09111"
                           yFract="0.56755561"
                           z3="5.70517"
                           zFract="0.25002816"/>
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                           id="a26"
                           x3="4.90598"
                           xFract="0.06739222"
                           y3="7.32638"
                           yFract="0.81674292"
                           z3="5.85614"
                           zFract="0.24972248"/>
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                           id="a27"
                           x3="6.24023"
                           xFract="0.32051834"
                           y3="5.09067"
                           yFract="0.56750656"
                           z3="5.8835"
                           zFract="0.25089638"/>
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                           id="a28"
                           x3="7.48624"
                           xFract="0.31722334"
                           y3="7.31897"
                           yFract="0.81591685"
                           z3="5.98666"
                           zFract="0.24844344"/>
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                           id="a29"
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                           xFract="0.14260452"
                           y3="5.74908"
                           yFract="0.64090593"
                           z3="7.9057"
                           zFract="0.34936212"/>
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                           xFract="0.14578804"
                           y3="8.01141"
                           yFract="0.89310988"
                           z3="8.01075"
                           zFract="0.34669166"/>
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                           xFract="0.3944194"
                           y3="5.78649"
                           yFract="0.64507639"
                           z3="8.14679"
                           zFract="0.35308805"/>
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                           xFract="0.39456732"
                           y3="8.01288"
                           yFract="0.89327376"
                           z3="8.10764"
                           zFract="0.34382884"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           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"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22234"
                           xFract="0.56786827"
                           y3="0.60527"
                           yFract="0.06747534"
                           z3="5.70781"
                           zFract="0.2501554"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52459"
                           xFract="0.5678895"
                           y3="2.87175"
                           yFract="0.32014194"
                           z3="5.88439"
                           zFract="0.25093814"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79848"
                           xFract="0.81710454"
                           y3="0.6014"
                           yFract="0.06704391"
                           z3="5.85534"
                           zFract="0.24968436"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07722"
                           xFract="0.81630477"
                           y3="2.84174"
                           yFract="0.31679643"
                           z3="5.98701"
                           zFract="0.24846111"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37314"
                           xFract="0.64210999"
                           y3="1.27156"
                           yFract="0.14175317"
                           z3="7.9055"
                           zFract="0.34934216"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71297"
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                           zFract="0.05000399"/>
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                           zFract="0.05000413"/>
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                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.41">
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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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                           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"/>
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                           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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                           x3="1.05251"
                           xFract="0.06808742"
                           y3="0.60602"
                           yFract="0.06755895"
                           z3="5.38045"
                           zFract="0.24963686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35299"
                           xFract="0.06862114"
                           y3="2.86019"
                           yFract="0.31885323"
                           z3="5.50984"
                           zFract="0.24822029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65461"
                           xFract="0.31924559"
                           y3="0.61273"
                           yFract="0.06830698"
                           z3="5.51359"
                           zFract="0.24839476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94672"
                           xFract="0.31933229"
                           y3="2.86038"
                           yFract="0.31887441"
                           z3="5.67376"
                           zFract="0.24846449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19396"
                           xFract="0.14157304"
                           y3="1.26965"
                           yFract="0.14154025"
                           z3="7.50534"
                           zFract="0.34542255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45184"
                           xFract="0.13819487"
                           y3="3.52011"
                           yFract="0.39242094"
                           z3="7.73867"
                           zFract="0.34903582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77317"
                           xFract="0.39279811"
                           y3="1.23531"
                           yFract="0.13771203"
                           z3="7.74973"
                           zFract="0.34956045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05862"
                           xFract="0.39103655"
                           y3="3.50465"
                           yFract="0.39069746"
                           z3="8.02691"
                           zFract="0.35513015"/>
                     <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"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6269"
                           xFract="0.06776597"
                           y3="5.09312"
                           yFract="0.56777968"
                           z3="5.70614"
                           zFract="0.25007063"/>
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                           xFract="0.0671433"
                           y3="7.32477"
                           yFract="0.81656344"
                           z3="5.85804"
                           zFract="0.24982485"/>
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                           id="a27"
                           x3="6.23697"
                           xFract="0.32012325"
                           y3="5.09211"
                           yFract="0.56766709"
                           z3="5.88631"
                           zFract="0.25103587"/>
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                           x3="7.48568"
                           xFract="0.31720641"
                           y3="7.3183"
                           yFract="0.81584216"
                           z3="5.98807"
                           zFract="0.24851266"/>
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                           x3="4.77554"
                           xFract="0.14224592"
                           y3="5.75136"
                           yFract="0.6411601"
                           z3="7.90942"
                           zFract="0.34954063"/>
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                           xFract="0.14546504"
                           y3="8.01237"
                           yFract="0.8932169"
                           z3="8.00982"
                           zFract="0.34665426"/>
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                           x3="7.40171"
                           xFract="0.39402988"
                           y3="5.7887"
                           yFract="0.64532276"
                           z3="8.14551"
                           zFract="0.35303197"/>
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                           xFract="0.39408134"
                           y3="8.01533"
                           yFract="0.89354688"
                           z3="8.10988"
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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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 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="1.05212"
                           xFract="0.06806083"
                           y3="0.60582"
                           yFract="0.06753665"
                           z3="5.38162"
                           zFract="0.24969349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35293"
                           xFract="0.06866921"
                           y3="2.85922"
                           yFract="0.31874509"
                           z3="5.51047"
                           zFract="0.24825178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65397"
                           xFract="0.31922648"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.51364"
                           zFract="0.24840025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94628"
                           xFract="0.31933973"
                           y3="2.85948"
                           yFract="0.31877408"
                           z3="5.67341"
                           zFract="0.24845076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19531"
                           xFract="0.14176351"
                           y3="1.26857"
                           yFract="0.14141985"
                           z3="7.50615"
                           zFract="0.34545865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45214"
                           xFract="0.13829162"
                           y3="3.51889"
                           yFract="0.39228493"
                           z3="7.73849"
                           zFract="0.34902851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77284"
                           xFract="0.39285839"
                           y3="1.23365"
                           yFract="0.13752698"
                           z3="7.74773"
                           zFract="0.34946988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05998"
                           xFract="0.391198"
                           y3="3.50411"
                           yFract="0.39063726"
                           z3="8.02666"
                           zFract="0.35511534"/>
                     <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="3.62692"
                           xFract="0.0678251"
                           y3="5.09209"
                           yFract="0.56766486"
                           z3="5.70564"
                           zFract="0.25004872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90428"
                           xFract="0.06727121"
                           y3="7.3256"
                           yFract="0.81665596"
                           z3="5.85706"
                           zFract="0.24977206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23865"
                           xFract="0.32032674"
                           y3="5.09137"
                           yFract="0.56758459"
                           z3="5.88487"
                           zFract="0.25096436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48597"
                           xFract="0.31721501"
                           y3="7.31865"
                           yFract="0.81588118"
                           z3="5.98735"
                           zFract="0.24847729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77677"
                           xFract="0.14242979"
                           y3="5.75019"
                           yFract="0.64102967"
                           z3="7.90751"
                           zFract="0.34944898"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10916"
                           xFract="0.14563048"
                           y3="8.01188"
                           yFract="0.89316228"
                           z3="8.0103"
                           zFract="0.34667359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40313"
                           xFract="0.39423045"
                           y3="5.78756"
                           yFract="0.64519567"
                           z3="8.14617"
                           zFract="0.3530609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68324"
                           xFract="0.3943311"
                           y3="8.01407"
                           yFract="0.89340642"
                           z3="8.10873"
                           zFract="0.34388332"/>
                     <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="6.22276"
                           xFract="0.56785889"
                           y3="0.60617"
                           yFract="0.06757567"
                           z3="5.70909"
                           zFract="0.25021304"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52405"
                           xFract="0.56784896"
                           y3="2.87154"
                           yFract="0.32011853"
                           z3="5.88578"
                           zFract="0.25100559"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79652"
                           xFract="0.81691952"
                           y3="0.60132"
                           yFract="0.067035"
                           z3="5.85546"
                           zFract="0.24969581"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07789"
                           xFract="0.81635288"
                           y3="2.84204"
                           yFract="0.31682987"
                           z3="5.98722"
                           zFract="0.24846858"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37247"
                           xFract="0.64198914"
                           y3="1.27257"
                           yFract="0.14186577"
                           z3="7.90716"
                           zFract="0.34942067"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71312"
                           xFract="0.64628426"
                           y3="3.52893"
                           yFract="0.39340419"
                           z3="8.14861"
                           zFract="0.35316811"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99542"
                           xFract="0.89410489"
                           y3="1.29833"
                           yFract="0.14473749"
                           z3="8.01039"
                           zFract="0.34667635"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2798"
                           xFract="0.89432565"
                           y3="3.53011"
                           yFract="0.39353574"
                           z3="8.10824"
                           zFract="0.34385652"/>
                     <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="8.80544"
                           xFract="0.56825827"
                           y3="5.09472"
                           yFract="0.56795805"
                           z3="6.00594"
                           zFract="0.24926066"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12155"
                           xFract="0.57142625"
                           y3="7.32866"
                           yFract="0.81699709"
                           z3="6.14359"
                           zFract="0.24822223"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39848"
                           xFract="0.81738727"
                           y3="5.1222"
                           yFract="0.57102151"
                           z3="6.14337"
                           zFract="0.24821229"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70231"
                           xFract="0.8197014"
                           y3="7.35014"
                           yFract="0.81939168"
                           z3="6.34396"
                           zFract="0.2501869"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98014"
                           xFract="0.64422164"
                           y3="5.77161"
                           yFract="0.64341757"
                           z3="8.28628"
                           zFract="0.35225767"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2535"
                           xFract="0.64283573"
                           y3="8.01314"
                           yFract="0.89330274"
                           z3="8.34213"
                           zFract="0.34747308"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5593"
                           xFract="0.89425628"
                           y3="5.75862"
                           yFract="0.64196945"
                           z3="8.34221"
                           zFract="0.34747424"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85783"
                           xFract="0.89439437"
                           y3="8.01652"
                           yFract="0.89367954"
                           z3="8.56793"
                           zFract="0.35059898"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.02823"
                           xFract="0.19878101"
                           y3="1.69169"
                           yFract="0.18858916"
                           z3="9.58422"
                           zFract="0.44032874"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16689"
                           xFract="0.10866257"
                           y3="7.03736"
                           yFract="0.78452305"
                           z3="9.86554"
                           zFract="0.43849388"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.67829"
                           xFract="0.78488217"
                           y3="0.97244"
                           yFract="0.10840736"
                           z3="9.86745"
                           zFract="0.43858083"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.26775"
                           xFract="0.46891204"
                           y3="4.20704"
                           yFract="0.46899971"
                           z3="9.98618"
                           zFract="0.4428469"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.71853"
                           xFract="0.75658957"
                           y3="6.77416"
                           yFract="0.75518158"
                           z3="10.27569"
                           zFract="0.43936702"/>
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                           id="a70"
                           x3="5.98838"
                           xFract="0.47424444"
                           y3="1.88398"
                           yFract="0.2100256"
                           z3="8.67659"
                           zFract="0.38867167"/>
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                           id="a71"
                           x3="4.61519"
                           xFract="0.21043614"
                           y3="4.24427"
                           yFract="0.47315011"
                           z3="8.67926"
                           zFract="0.38881797"/>
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                           id="a72"
                           x3="10.0635"
                           xFract="0.74002541"
                           y3="4.19149"
                           yFract="0.4672662"
                           z3="9.03666"
                           zFract="0.39003622"/>
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                           id="a73"
                           x3="8.64967"
                           xFract="0.46783396"
                           y3="6.6320"
                           yFract="0.73933362"
                           z3="9.03498"
                           zFract="0.38996071"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0519"
                           xFract="0.06803679"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.38154"
                           zFract="0.24969027"/>
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                           xFract="0.06869599"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="5.51047"
                           zFract="0.24825085"/>
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                           x3="3.65419"
                           xFract="0.31922109"
                           y3="0.61244"
                           yFract="0.06827465"
                           z3="5.51325"
                           zFract="0.24838043"/>
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                           x3="4.94603"
                           xFract="0.31931224"
                           y3="2.85954"
                           yFract="0.31878077"
                           z3="5.67371"
                           zFract="0.24846553"/>
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                           y3="1.26902"
                           yFract="0.14147002"
                           z3="7.5060"
                           zFract="0.34545244"/>
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                           xFract="0.13828629"
                           y3="3.51869"
                           yFract="0.39226264"
                           z3="7.73805"
                           zFract="0.34900859"/>
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                           xFract="0.3928044"
                           y3="1.2341"
                           yFract="0.13757714"
                           z3="7.74787"
                           zFract="0.34947659"/>
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                           xFract="0.39116604"
                           y3="3.50432"
                           yFract="0.39066067"
                           z3="8.02665"
                           zFract="0.35511512"/>
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                           x3="5.1870"
                           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"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           yFract="0.56768158"
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                           yFract="0.81667603"
                           z3="5.85704"
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                           yFract="0.56757121"
                           z3="5.8851"
                           zFract="0.25097598"/>
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                           y3="7.31899"
                           yFract="0.81591908"
                           z3="5.98722"
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                           yFract="0.64108318"
                           z3="7.90809"
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                           yFract="0.89318903"
                           z3="8.01014"
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                           yFract="0.64522019"
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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"/>
                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="1.0516"
                           xFract="0.06800445"
                           y3="0.60593"
                           yFract="0.06754892"
                           z3="5.38145"
                           zFract="0.24968679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35362"
                           xFract="0.06873091"
                           y3="2.85931"
                           yFract="0.31875513"
                           z3="5.51048"
                           zFract="0.24825011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65449"
                           xFract="0.31921566"
                           y3="0.61306"
                           yFract="0.06834377"
                           z3="5.51274"
                           zFract="0.24835448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94572"
                           xFract="0.31927838"
                           y3="2.85961"
                           yFract="0.31878857"
                           z3="5.67409"
                           zFract="0.24848422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19403"
                           xFract="0.14158203"
                           y3="1.26961"
                           yFract="0.14153579"
                           z3="7.50581"
                           zFract="0.34544458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45175"
                           xFract="0.13828057"
                           y3="3.51841"
                           yFract="0.39223142"
                           z3="7.73748"
                           zFract="0.34898281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77214"
                           xFract="0.39273353"
                           y3="1.23468"
                           yFract="0.1376418"
                           z3="7.74805"
                           zFract="0.34948526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05951"
                           xFract="0.39112592"
                           y3="3.50459"
                           yFract="0.39069077"
                           z3="8.02664"
                           zFract="0.35511495"/>
                     <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="3.62632"
                           xFract="0.06774822"
                           y3="5.09243"
                           yFract="0.56770276"
                           z3="5.70559"
                           zFract="0.25004752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90384"
                           xFract="0.06720591"
                           y3="7.32601"
                           yFract="0.81670167"
                           z3="5.85701"
                           zFract="0.24977029"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23821"
                           xFract="0.32030031"
                           y3="5.09108"
                           yFract="0.56755226"
                           z3="5.8854"
                           zFract="0.2509911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4856"
                           xFract="0.31713537"
                           y3="7.31944"
                           yFract="0.81596925"
                           z3="5.98705"
                           zFract="0.2484629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77635"
                           xFract="0.14232755"
                           y3="5.7513"
                           yFract="0.64115341"
                           z3="7.90885"
                           zFract="0.34951152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10835"
                           xFract="0.14552108"
                           y3="8.01244"
                           yFract="0.89322471"
                           z3="8.00994"
                           zFract="0.34665801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40327"
                           xFract="0.39421566"
                           y3="5.78807"
                           yFract="0.64525252"
                           z3="8.14637"
                           zFract="0.35306907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68211"
                           xFract="0.39422409"
                           y3="8.01403"
                           yFract="0.89340196"
                           z3="8.1093"
                           zFract="0.34391353"/>
                     <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="6.22228"
                           xFract="0.5677975"
                           y3="0.60644"
                           yFract="0.06760577"
                           z3="5.70964"
                           zFract="0.2502399"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52381"
                           xFract="0.56778578"
                           y3="2.87226"
                           yFract="0.32019879"
                           z3="5.88633"
                           zFract="0.25103101"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79678"
                           xFract="0.8169541"
                           y3="0.60115"
                           yFract="0.06701604"
                           z3="5.85546"
                           zFract="0.24969534"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0776"
                           xFract="0.81633984"
                           y3="2.84177"
                           yFract="0.31679977"
                           z3="5.98676"
                           zFract="0.24844818"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37143"
                           xFract="0.64186806"
                           y3="1.27294"
                           yFract="0.14190702"
                           z3="7.90815"
                           zFract="0.34946973"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71256"
                           xFract="0.64618848"
                           y3="3.52968"
                           yFract="0.3934878"
                           z3="8.14905"
                           zFract="0.35318922"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99513"
                           xFract="0.89411462"
                           y3="1.29765"
                           yFract="0.14466168"
                           z3="8.0101"
                           zFract="0.34666465"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27852"
                           xFract="0.89415528"
                           y3="3.53095"
                           yFract="0.39362938"
                           z3="8.10886"
                           zFract="0.34388805"/>
                     <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="8.80432"
                           xFract="0.56819054"
                           y3="5.09399"
                           yFract="0.56787667"
                           z3="6.00549"
                           zFract="0.2492439"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12092"
                           xFract="0.57135813"
                           y3="7.32879"
                           yFract="0.81701158"
                           z3="6.14337"
                           zFract="0.24821346"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39787"
                           xFract="0.81733885"
                           y3="5.12201"
                           yFract="0.57100033"
                           z3="6.14358"
                           zFract="0.24822427"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70194"
                           xFract="0.81965675"
                           y3="7.3503"
                           yFract="0.81940951"
                           z3="6.34388"
                           zFract="0.25018393"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97926"
                           xFract="0.64408271"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.28272"
                           zFract="0.35209074"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25236"
                           xFract="0.64272997"
                           y3="8.01306"
                           yFract="0.89329382"
                           z3="8.34279"
                           zFract="0.34750762"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55748"
                           xFract="0.89411034"
                           y3="5.75808"
                           yFract="0.64190925"
                           z3="8.34186"
                           zFract="0.34746389"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85587"
                           xFract="0.89423212"
                           y3="8.01603"
                           yFract="0.89362492"
                           z3="8.5693"
                           zFract="0.35067005"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.03076"
                           xFract="0.19938374"
                           y3="1.68524"
                           yFract="0.18787011"
                           z3="9.58422"
                           zFract="0.44033222"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16826"
                           xFract="0.10873614"
                           y3="7.03842"
                           yFract="0.78464121"
                           z3="9.86599"
                           zFract="0.43850937"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6794"
                           xFract="0.78486285"
                           y3="0.97472"
                           yFract="0.10866153"
                           z3="9.86802"
                           zFract="0.4386007"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.26791"
                           xFract="0.46884699"
                           y3="4.20849"
                           yFract="0.46916136"
                           z3="9.98527"
                           zFract="0.44280111"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.72732"
                           xFract="0.75717104"
                           y3="6.77899"
                           yFract="0.75572003"
                           z3="10.2763"
                           zFract="0.43936235"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.98877"
                           xFract="0.47422606"
                           y3="1.88499"
                           yFract="0.21013819"
                           z3="8.67797"
                           zFract="0.38873392"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.61409"
                           xFract="0.21033426"
                           y3="4.24419"
                           yFract="0.47314119"
                           z3="8.68133"
                           zFract="0.38891888"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.0642"
                           xFract="0.73997535"
                           y3="4.19361"
                           yFract="0.46750254"
                           z3="9.03612"
                           zFract="0.3900052"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.65068"
                           xFract="0.4679216"
                           y3="6.63218"
                           yFract="0.73935369"
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.61429"
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                           yFract="0.31880529"
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                           z3="7.74842"
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                           y3="3.50513"
                           yFract="0.39075097"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                     <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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.05128"
                           xFract="0.06796908"
                           y3="0.60601"
                           yFract="0.06755784"
                           z3="5.38134"
                           zFract="0.24968239"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35405"
                           xFract="0.0687697"
                           y3="2.85936"
                           yFract="0.3187607"
                           z3="5.51048"
                           zFract="0.24824879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65481"
                           xFract="0.31920939"
                           y3="0.61373"
                           yFract="0.06841846"
                           z3="5.51218"
                           zFract="0.24832603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94537"
                           xFract="0.31924011"
                           y3="2.85969"
                           yFract="0.31879749"
                           z3="5.67451"
                           zFract="0.2485049"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19323"
                           xFract="0.14146916"
                           y3="1.27025"
                           yFract="0.14160714"
                           z3="7.50559"
                           zFract="0.34543545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45151"
                           xFract="0.13827348"
                           y3="3.51812"
                           yFract="0.39219909"
                           z3="7.73685"
                           zFract="0.34895429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77171"
                           xFract="0.39265642"
                           y3="1.23532"
                           yFract="0.13771315"
                           z3="7.74825"
                           zFract="0.34949487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05922"
                           xFract="0.39108178"
                           y3="3.50488"
                           yFract="0.3907231"
                           z3="8.02662"
                           zFract="0.35511436"/>
                     <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="3.62595"
                           xFract="0.06770024"
                           y3="5.09265"
                           yFract="0.56772728"
                           z3="5.70556"
                           zFract="0.25004681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90357"
                           xFract="0.06716537"
                           y3="7.32627"
                           yFract="0.81673066"
                           z3="5.85698"
                           zFract="0.24976922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23793"
                           xFract="0.32028269"
                           y3="5.09091"
                           yFract="0.56753331"
                           z3="5.88573"
                           zFract="0.25100776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48537"
                           xFract="0.31708648"
                           y3="7.31992"
                           yFract="0.81602276"
                           z3="5.98687"
                           zFract="0.24845427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77609"
                           xFract="0.14226465"
                           y3="5.75198"
                           yFract="0.64122922"
                           z3="7.90969"
                           zFract="0.34955074"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10785"
                           xFract="0.14545387"
                           y3="8.01278"
                           yFract="0.89326261"
                           z3="8.00973"
                           zFract="0.34664899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40335"
                           xFract="0.39420562"
                           y3="5.78839"
                           yFract="0.6452882"
                           z3="8.14649"
                           zFract="0.35307396"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6814"
                           xFract="0.39415657"
                           y3="8.01401"
                           yFract="0.89339973"
                           z3="8.10965"
                           zFract="0.34393211"/>
                     <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="6.22198"
                           xFract="0.56775906"
                           y3="0.60661"
                           yFract="0.06762472"
                           z3="5.70999"
                           zFract="0.25025699"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52367"
                           xFract="0.56774726"
                           y3="2.87271"
                           yFract="0.32024896"
                           z3="5.88667"
                           zFract="0.2510467"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79694"
                           xFract="0.81697512"
                           y3="0.60105"
                           yFract="0.0670049"
                           z3="5.85546"
                           zFract="0.24969505"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07742"
                           xFract="0.81633188"
                           y3="2.8416"
                           yFract="0.31678082"
                           z3="5.98648"
                           zFract="0.24843578"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37079"
                           xFract="0.64179342"
                           y3="1.27317"
                           yFract="0.14193266"
                           z3="7.90876"
                           zFract="0.34949996"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71222"
                           xFract="0.64612951"
                           y3="3.53015"
                           yFract="0.3935402"
                           z3="8.14933"
                           zFract="0.35320262"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99495"
                           xFract="0.89411999"
                           y3="1.29724"
                           yFract="0.14461597"
                           z3="8.00992"
                           zFract="0.34665737"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27772"
                           xFract="0.89404962"
                           y3="3.53146"
                           yFract="0.39368623"
                           z3="8.10925"
                           zFract="0.34390789"/>
                     <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="8.80363"
                           xFract="0.56814883"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="6.00521"
                           zFract="0.24923344"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12053"
                           xFract="0.57131599"
                           y3="7.32887"
                           yFract="0.8170205"
                           z3="6.14323"
                           zFract="0.24820785"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39749"
                           xFract="0.81730879"
                           y3="5.12189"
                           yFract="0.57098695"
                           z3="6.14371"
                           zFract="0.2482317"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70172"
                           xFract="0.81962993"
                           y3="7.3504"
                           yFract="0.81942066"
                           z3="6.34382"
                           zFract="0.25018157"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97872"
                           xFract="0.64399663"
                           y3="5.77319"
                           yFract="0.64359371"
                           z3="8.28052"
                           zFract="0.35198755"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25165"
                           xFract="0.64266467"
                           y3="8.0130"
                           yFract="0.89328714"
                           z3="8.3432"
                           zFract="0.3475291"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55635"
                           xFract="0.89401999"
                           y3="5.75774"
                           yFract="0.64187134"
                           z3="8.34164"
                           zFract="0.34745735"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85466"
                           xFract="0.89413182"
                           y3="8.01573"
                           yFract="0.89359148"
                           z3="8.57015"
                           zFract="0.35071412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.03233"
                           xFract="0.19975708"
                           y3="1.68125"
                           yFract="0.18742531"
                           z3="9.58422"
                           zFract="0.44033435"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.1691"
                           xFract="0.10878068"
                           y3="7.03908"
                           yFract="0.78471479"
                           z3="9.86627"
                           zFract="0.43851905"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.68009"
                           xFract="0.78485125"
                           y3="0.97613"
                           yFract="0.10881872"
                           z3="9.86837"
                           zFract="0.43861285"/>
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                  <formula concise="H4Cl5Cu64">
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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="0.31878746"
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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 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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.05068"
                           xFract="0.06788443"
                           y3="0.60649"
                           yFract="0.06761135"
                           z3="5.38185"
                           zFract="0.24970737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35315"
                           xFract="0.0687138"
                           y3="2.8588"
                           yFract="0.31869827"
                           z3="5.5114"
                           zFract="0.2482957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6543"
                           xFract="0.31915509"
                           y3="0.61382"
                           yFract="0.06842849"
                           z3="5.51228"
                           zFract="0.24833207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94486"
                           xFract="0.31920414"
                           y3="2.85945"
                           yFract="0.31877074"
                           z3="5.67447"
                           zFract="0.24850489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19282"
                           xFract="0.14139065"
                           y3="1.27095"
                           yFract="0.14168517"
                           z3="7.50583"
                           zFract="0.34544677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45217"
                           xFract="0.13831451"
                           y3="3.51853"
                           yFract="0.3922448"
                           z3="7.73611"
                           zFract="0.34891681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77031"
                           xFract="0.39253608"
                           y3="1.23505"
                           yFract="0.13768305"
                           z3="7.7481"
                           zFract="0.34949228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05803"
                           xFract="0.390894"
                           y3="3.50619"
                           yFract="0.39086914"
                           z3="8.02692"
                           zFract="0.35512975"/>
                     <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="3.62566"
                           xFract="0.06765888"
                           y3="5.09289"
                           yFract="0.56775404"
                           z3="5.70524"
                           zFract="0.25003216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90406"
                           xFract="0.06716387"
                           y3="7.32715"
                           yFract="0.81682876"
                           z3="5.8567"
                           zFract="0.24975313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2379"
                           xFract="0.32027201"
                           y3="5.09105"
                           yFract="0.56754892"
                           z3="5.88515"
                           zFract="0.25098026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48504"
                           xFract="0.31699239"
                           y3="7.32104"
                           yFract="0.81614762"
                           z3="5.98619"
                           zFract="0.24842129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77547"
                           xFract="0.14228857"
                           y3="5.75047"
                           yFract="0.64106089"
                           z3="7.91039"
                           zFract="0.34958805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10714"
                           xFract="0.14536247"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.00918"
                           zFract="0.34662442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40338"
                           xFract="0.39419409"
                           y3="5.78865"
                           yFract="0.64531718"
                           z3="8.14671"
                           zFract="0.35308381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68156"
                           xFract="0.39405709"
                           y3="8.01608"
                           yFract="0.89363049"
                           z3="8.10797"
                           zFract="0.34384898"/>
                     <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="6.22118"
                           xFract="0.56770172"
                           y3="0.60625"
                           yFract="0.06758459"
                           z3="5.70999"
                           zFract="0.2502599"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52343"
                           xFract="0.56770795"
                           y3="2.8730"
                           yFract="0.32028129"
                           z3="5.88615"
                           zFract="0.25102239"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79785"
                           xFract="0.81706752"
                           y3="0.60097"
                           yFract="0.06699598"
                           z3="5.8560"
                           zFract="0.24971801"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07649"
                           xFract="0.81628474"
                           y3="2.84083"
                           yFract="0.31669498"
                           z3="5.98645"
                           zFract="0.24843833"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37062"
                           xFract="0.64181086"
                           y3="1.27256"
                           yFract="0.14186465"
                           z3="7.9079"
                           zFract="0.34946092"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71169"
                           xFract="0.64600887"
                           y3="3.5314"
                           yFract="0.39367954"
                           z3="8.14987"
                           zFract="0.35322752"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99298"
                           xFract="0.89389346"
                           y3="1.29789"
                           yFract="0.14468844"
                           z3="8.01007"
                           zFract="0.34666904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27643"
                           xFract="0.89388939"
                           y3="3.5321"
                           yFract="0.39375758"
                           z3="8.10881"
                           zFract="0.3438898"/>
                     <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="8.80312"
                           xFract="0.56812341"
                           y3="5.09311"
                           yFract="0.56777857"
                           z3="6.00569"
                           zFract="0.24925826"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11981"
                           xFract="0.57118142"
                           y3="7.33004"
                           yFract="0.81715093"
                           z3="6.14308"
                           zFract="0.2482009"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39684"
                           xFract="0.81725428"
                           y3="5.12174"
                           yFract="0.57097023"
                           z3="6.14229"
                           zFract="0.24816687"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70295"
                           xFract="0.8196783"
                           y3="7.35167"
                           yFract="0.81956224"
                           z3="6.34435"
                           zFract="0.25020089"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97875"
                           xFract="0.64397121"
                           y3="5.7737"
                           yFract="0.64365056"
                           z3="8.27823"
                           zFract="0.35187864"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.05046"
                           xFract="0.0678365"
                           y3="0.60697"
                           yFract="0.06766486"
                           z3="5.38257"
                           zFract="0.24974115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35168"
                           xFract="0.06858836"
                           y3="2.8585"
                           yFract="0.31866483"
                           z3="5.5121"
                           zFract="0.24833345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65293"
                           xFract="0.31901267"
                           y3="0.6140"
                           yFract="0.06844856"
                           z3="5.51202"
                           zFract="0.24832346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94458"
                           xFract="0.31919762"
                           y3="2.85908"
                           yFract="0.31872949"
                           z3="5.67396"
                           zFract="0.24848227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19188"
                           xFract="0.14125036"
                           y3="1.27184"
                           yFract="0.14178439"
                           z3="7.50667"
                           zFract="0.34548761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45172"
                           xFract="0.13824436"
                           y3="3.51901"
                           yFract="0.39229831"
                           z3="7.73495"
                           zFract="0.34886261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77134"
                           xFract="0.39259178"
                           y3="1.23584"
                           yFract="0.13777112"
                           z3="7.74947"
                           zFract="0.34955259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05734"
                           xFract="0.39084841"
                           y3="3.50581"
                           yFract="0.39082678"
                           z3="8.02731"
                           zFract="0.35515076"/>
                     <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="3.62551"
                           xFract="0.06762883"
                           y3="5.09317"
                           yFract="0.56778525"
                           z3="5.70484"
                           zFract="0.25001326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90455"
                           xFract="0.06720679"
                           y3="7.32723"
                           yFract="0.81683768"
                           z3="5.85683"
                           zFract="0.24975772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23787"
                           xFract="0.32023246"
                           y3="5.09171"
                           yFract="0.56762249"
                           z3="5.88439"
                           zFract="0.25094341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4846"
                           xFract="0.31691987"
                           y3="7.32158"
                           yFract="0.81620782"
                           z3="5.98571"
                           zFract="0.24839903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77494"
                           xFract="0.142254"
                           y3="5.75017"
                           yFract="0.64102744"
                           z3="7.90969"
                           zFract="0.34955708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10634"
                           xFract="0.14528347"
                           y3="8.01322"
                           yFract="0.89331166"
                           z3="8.00888"
                           zFract="0.34661253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40352"
                           xFract="0.39413765"
                           y3="5.78991"
                           yFract="0.64545765"
                           z3="8.14718"
                           zFract="0.35310347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68171"
                           xFract="0.39411435"
                           y3="8.01531"
                           yFract="0.89354465"
                           z3="8.10747"
                           zFract="0.34382626"/>
                     <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="6.22101"
                           xFract="0.56769917"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.70984"
                           zFract="0.25025373"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52277"
                           xFract="0.56766581"
                           y3="2.87261"
                           yFract="0.32023781"
                           z3="5.88532"
                           zFract="0.25098581"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79808"
                           xFract="0.81707754"
                           y3="0.60119"
                           yFract="0.0670205"
                           z3="5.85643"
                           zFract="0.24973726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0755"
                           xFract="0.81620015"
                           y3="2.84063"
                           yFract="0.31667269"
                           z3="5.98633"
                           zFract="0.24843587"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36937"
                           xFract="0.64168725"
                           y3="1.27261"
                           yFract="0.14187023"
                           z3="7.90616"
                           zFract="0.3493824"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71077"
                           xFract="0.6458644"
                           y3="3.5324"
                           yFract="0.39379102"
                           z3="8.15017"
                           zFract="0.35324265"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99176"
                           xFract="0.89368668"
                           y3="1.29949"
                           yFract="0.1448668"
                           z3="8.00964"
                           zFract="0.34664961"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27629"
                           xFract="0.89384531"
                           y3="3.53265"
                           yFract="0.39381889"
                           z3="8.10797"
                           zFract="0.34384968"/>
                     <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"
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                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" 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="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.05043"
                           xFract="0.06782805"
                           y3="0.60707"
                           yFract="0.067676"
                           z3="5.38274"
                           zFract="0.24974908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3510"
                           xFract="0.06851152"
                           y3="2.8587"
                           yFract="0.31868713"
                           z3="5.51174"
                           zFract="0.2483181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6522"
                           xFract="0.31892822"
                           y3="0.61425"
                           yFract="0.06847643"
                           z3="5.51226"
                           zFract="0.24833647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94436"
                           xFract="0.31918357"
                           y3="2.85895"
                           yFract="0.318715"
                           z3="5.67369"
                           zFract="0.24847039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19148"
                           xFract="0.14119559"
                           y3="1.27213"
                           yFract="0.14181672"
                           z3="7.5072"
                           zFract="0.34551327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45095"
                           xFract="0.1381566"
                           y3="3.51925"
                           yFract="0.39232507"
                           z3="7.73409"
                           zFract="0.34882388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77141"
                           xFract="0.39260021"
                           y3="1.23581"
                           yFract="0.13776777"
                           z3="7.74992"
                           zFract="0.34957365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05731"
                           xFract="0.39084106"
                           y3="3.50589"
                           yFract="0.3908357"
                           z3="8.0276"
                           zFract="0.35516439"/>
                     <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="3.62533"
                           xFract="0.06760754"
                           y3="5.09324"
                           yFract="0.56779306"
                           z3="5.70452"
                           zFract="0.24999858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90436"
                           xFract="0.06720397"
                           y3="7.32695"
                           yFract="0.81680646"
                           z3="5.85697"
                           zFract="0.24976533"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23789"
                           xFract="0.32023106"
                           y3="5.09177"
                           yFract="0.56762918"
                           z3="5.88437"
                           zFract="0.25094231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48442"
                           xFract="0.31691247"
                           y3="7.3214"
                           yFract="0.81618775"
                           z3="5.98575"
                           zFract="0.24840173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7749"
                           xFract="0.14221848"
                           y3="5.75074"
                           yFract="0.64109099"
                           z3="7.9086"
                           zFract="0.34950485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14523415"
                           y3="8.01376"
                           yFract="0.89337186"
                           z3="8.00842"
                           zFract="0.34659052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40324"
                           xFract="0.39408337"
                           y3="5.7904"
                           yFract="0.64551227"
                           z3="8.14768"
                           zFract="0.35312703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68171"
                           xFract="0.394141"
                           y3="8.01483"
                           yFract="0.89349114"
                           z3="8.10776"
                           zFract="0.34384074"/>
                     <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"/>
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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="6.22086"
                           xFract="0.56769022"
                           y3="0.6059"
                           yFract="0.06754557"
                           z3="5.70965"
                           zFract="0.25024537"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52226"
                           xFract="0.5676254"
                           y3="2.87245"
                           yFract="0.32021997"
                           z3="5.88487"
                           zFract="0.25096633"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79771"
                           xFract="0.81704122"
                           y3="0.6012"
                           yFract="0.06702162"
                           z3="5.85617"
                           zFract="0.24972605"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07514"
                           xFract="0.81613592"
                           y3="2.84116"
                           yFract="0.31673177"
                           z3="5.98604"
                           zFract="0.24842235"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36942"
                           xFract="0.64168098"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.90528"
                           zFract="0.34934043"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71023"
                           xFract="0.64578944"
                           y3="3.53281"
                           yFract="0.39383673"
                           z3="8.15028"
                           zFract="0.35324871"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99188"
                           xFract="0.89364608"
                           y3="1.30043"
                           yFract="0.14497159"
                           z3="8.00888"
                           zFract="0.34661186"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27607"
                           xFract="0.89377018"
                           y3="3.53362"
                           yFract="0.39392703"
                           z3="8.10787"
                           zFract="0.34384398"/>
                     <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"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 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.54">
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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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                           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="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <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="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.60841"
                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a14 a71" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
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                     <bond atomRefs2="a26 a30" order="S"/>
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                     <bond atomRefs2="a28 a32" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 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"/>
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                     <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"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
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                     <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="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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" 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="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <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="73">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</array>
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                     <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">-109.47094910</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-109.43738689</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-109.45976170</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4690</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9339787E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05033"
                        xFract="0.06782061"
                        y3="0.60703"
                        yFract="0.06767155"
                        z3="5.3821"
                        zFract="0.24971926"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35044"
                        xFract="0.06842463"
                        y3="2.85929"
                        yFract="0.3187529"
                        z3="5.51063"
                        zFract="0.24826639"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65171"
                        xFract="0.31887308"
                        y3="0.61439"
                        yFract="0.06849204"
                        z3="5.51325"
                        zFract="0.24838433"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94384"
                        xFract="0.31913497"
                        y3="2.85892"
                        yFract="0.31871165"
                        z3="5.67364"
                        zFract="0.24846958"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19161"
                        xFract="0.1411704"
                        y3="1.27281"
                        yFract="0.14189252"
                        z3="7.50845"
                        zFract="0.34557069"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.45038"
                        xFract="0.13808151"
                        y3="3.51961"
                        yFract="0.3923652"
                        z3="7.73317"
                        zFract="0.34878155"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77045"
                        xFract="0.39252518"
                        y3="1.23549"
                        yFract="0.1377321"
                        z3="7.75006"
                        zFract="0.34958356"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.05695"
                        xFract="0.39076239"
                        y3="3.50668"
                        yFract="0.39092377"
                        z3="8.02815"
                        zFract="0.35519004"/>
                  <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="3.62512"
                        xFract="0.06759057"
                        y3="5.09318"
                        yFract="0.56778637"
                        z3="5.70393"
                        zFract="0.24997146"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9036"
                        xFract="0.06714606"
                        y3="7.32667"
                        yFract="0.81677525"
                        z3="5.85678"
                        zFract="0.24975903"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23788"
                        xFract="0.32026341"
                        y3="5.09117"
                        yFract="0.56756229"
                        z3="5.88476"
                        zFract="0.25096173"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.48464"
                        xFract="0.31696427"
                        y3="7.32085"
                        yFract="0.81612644"
                        z3="5.98609"
                        zFract="0.24841805"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77496"
                        xFract="0.14219207"
                        y3="5.75132"
                        yFract="0.64115564"
                        z3="7.90738"
                        zFract="0.34944619"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10614"
                        xFract="0.14516085"
                        y3="8.01508"
                        yFract="0.89351901"
                        z3="8.00771"
                        zFract="0.34655484"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.4024"
                        xFract="0.39398441"
                        y3="5.79072"
                        yFract="0.64554795"
                        z3="8.14886"
                        zFract="0.35318456"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68159"
                        xFract="0.39410497"
                        y3="8.01527"
                        yFract="0.8935402"
                        z3="8.1081"
                        zFract="0.34385638"/>
                  <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="6.22024"
                        xFract="0.56762085"
                        y3="0.60607"
                        yFract="0.06756452"
                        z3="5.7092"
                        zFract="0.25022566"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5217"
                        xFract="0.56756294"
                        y3="2.8726"
                        yFract="0.32023669"
                        z3="5.88457"
                        zFract="0.25095355"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.79703"
                        xFract="0.81699548"
                        y3="0.60084"
                        yFract="0.06698149"
                        z3="5.85523"
                        zFract="0.24968429"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.07495"
                        xFract="0.81602981"
                        y3="2.84274"
                        yFract="0.31690791"
                        z3="5.9856"
                        zFract="0.24839951"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37095"
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                        y3="1.27304"
                        yFract="0.14191816"
                        z3="7.90533"
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                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70963"
                        xFract="0.64571145"
                        y3="3.53317"
                        yFract="0.39387686"
                        z3="8.15037"
                        zFract="0.35325408"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99262"
                        xFract="0.89367097"
                        y3="1.30127"
                        yFract="0.14506524"
                        z3="8.0079"
                        zFract="0.34656212"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27599"
                        xFract="0.89368137"
                        y3="3.53508"
                        yFract="0.39408979"
                        z3="8.10777"
                        zFract="0.34383706"/>
                  <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"
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                        y3="6.66878"
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                        z3="4.1228"
                        zFract="0.15000418"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81018"
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                        y3="8.91134"
                        yFract="0.99343384"
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                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815"
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                        y3="6.66878"
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                        z3="4.28107"
                        zFract="0.15000386"/>
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                        id="a56"
                        x3="15.39644"
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                        y3="8.91134"
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                        z3="4.43935"
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                        id="a57"
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                        id="a58"
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                        id="a59"
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                        id="a60"
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                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97904"
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                        z3="8.27442"
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                        id="a62"
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                  <atom elementType="Cu"
                        id="a63"
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                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85333"
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                        z3="8.57119"
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                  <atom elementType="Cl"
                        id="a65"
                        x3="3.04369"
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                        y3="1.65955"
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                  <atom elementType="Cl"
                        id="a66"
                        x3="5.18162"
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                        y3="7.03826"
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                  <atom elementType="Cl"
                        id="a67"
                        x3="8.6860"
                        xFract="0.78446463"
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                        yFract="0.11074174"
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                  <atom elementType="Cl"
                        id="a68"
                        x3="7.27006"
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                        id="a69"
                        x3="11.75451"
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         </module>
      </module>
   </module>
</module>
